logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IBS-ZINC01775713

 MMsINC code: MMs01774142
Type: Neutral
Formula: C22H21ClN4O3S
SMILES:   Clc1ccc(cc1)C1N(CCCn2ccnc2)C(=O)C(=O)C1C(=O)c1sc(nc1C)C
InChI:   InChI=1/C22H21ClN4O3S/c1-13-21(31-14(2)25-13)19(28)17-18(15-4-6-16(23)7-5-15)27(22(30)20(17)29)10-3-9-26-11-8-24-12-26/h4-8,11-12,17-18H,3,9-10H2,1-2H3/t17-,18+/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=61.0492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.954 g/mol  logS: -4.3178  SlogP: 4.01354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132261  Sterimol/B1: 2.27861  Sterimol/B2: 3.38912  Sterimol/B3: 6.3856
  Sterimol/B4: 11.7404  Sterimol/L: 17.5927 
 
 Surface and Volume Properties
  Accessible surface: 727.743  Positive charged surface: 402.491  Negative charged surface: 325.252  Volume: 408.375
  Hydrophobic surface: 594.321  Hydrophilic surface: 133.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01774146
IBS-ZINC01775713


MMs01774144
IBS-ZINC01775713


MMs01774143
IBS-ZINC01775713


MMs01774145
IBS-ZINC01775713