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


IBS-ZINC02441809

 MMsINC code: MMs01865743
Type: Neutral
Formula: C19H19ClN4O3S
SMILES:   Clc1ccc(N2C(=O)c3c4CCN(Cc4sc3N(CC(=O)N)C2=O)CC)cc1
InChI:   InChI=1/C19H19ClN4O3S/c1-2-22-8-7-13-14(9-22)28-18-16(13)17(26)24(12-5-3-11(20)4-6-12)19(27)23(18)10-15(21)25/h3-6H,2,7-10H2,1H3,(H2,21,25)

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)=84.6309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.905 g/mol  logS: -5.06309  SlogP: 3.11797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681286  Sterimol/B1: 2.79978  Sterimol/B2: 4.45619  Sterimol/B3: 5.31302
  Sterimol/B4: 7.61279  Sterimol/L: 18.2129 
 
 Surface and Volume Properties
  Accessible surface: 644.063  Positive charged surface: 380.855  Negative charged surface: 263.208  Volume: 361
  Hydrophobic surface: 464.729  Hydrophilic surface: 179.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01865744
IBS-ZINC02441809