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


IBS-ZINC01775713

 MMsINC code: MMs01774143
Type: Tautomer
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/h4-8,11-12,18,29H,3,9-10H2,1-2H3/t18-/m1/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)=63.5061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.954 g/mol  logS: -4.41946  SlogP: 4.64034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.218559  Sterimol/B1: 5.20896  Sterimol/B2: 6.0757  Sterimol/B3: 6.15667
  Sterimol/B4: 8.0464  Sterimol/L: 16.1819 
 
 Surface and Volume Properties
  Accessible surface: 725.59  Positive charged surface: 421.092  Negative charged surface: 304.498  Volume: 410.375
  Hydrophobic surface: 581.718  Hydrophilic surface: 143.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01774142
IBS-ZINC01775713