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ASINEX-ZINC00818263

 MMsINC code: MMs00179756
Type: Neutral
Formula: C18H17ClN4OS2
SMILES:   Clc1ccc(cc1)Cc1sc(nc1)NC(=O)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C18H17ClN4OS2/c1-11-7-12(2)22-18(21-11)25-10-16(24)23-17-20-9-15(26-17)8-13-3-5-14(19)6-4-13/h3-7,9H,8,10H2,1-2H3,(H,20,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.946 g/mol  logS: -6.6956  SlogP: 4.52491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425597  Sterimol/B1: 1.969  Sterimol/B2: 3.80037  Sterimol/B3: 5.5902
  Sterimol/B4: 6.97675  Sterimol/L: 20.9683 
 
 Surface and Volume Properties
  Accessible surface: 682.822  Positive charged surface: 375.227  Negative charged surface: 307.596  Volume: 358.625
  Hydrophobic surface: 555.366  Hydrophilic surface: 127.456
 
 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.