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CHEMDIV-ZINC05108157

 MMsINC code: MMs00989618
Type: Neutral
Formula: C18H17ClN4OS2
SMILES:   Clc1ccc(cc1)CNC(=O)CSc1nnc(cc1)-c1sc(nc1C)C
InChI:   InChI=1/C18H17ClN4OS2/c1-11-18(26-12(2)21-11)15-7-8-17(23-22-15)25-10-16(24)20-9-13-3-5-14(19)6-4-13/h3-8H,9-10H2,1-2H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.946 g/mol  logS: -5.66627  SlogP: 4.54524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222589  Sterimol/B1: 3.15143  Sterimol/B2: 3.61819  Sterimol/B3: 3.6196
  Sterimol/B4: 7.61099  Sterimol/L: 21.7838 
 
 Surface and Volume Properties
  Accessible surface: 691.768  Positive charged surface: 351.756  Negative charged surface: 340.012  Volume: 358.25
  Hydrophobic surface: 559.333  Hydrophilic surface: 132.435
 
 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
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Ions/Tautomers related molecules: no related molecules available.