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ASINEX-ZINC04488369

 MMsINC code: MMs00342031
Type: Neutral
Formula: C16H14ClN3O2S2
SMILES:   Clc1cc(NC(=O)CSc2ncnc3sc(cc23)C)c(OC)cc1
InChI:   InChI=1/C16H14ClN3O2S2/c1-9-5-11-15(18-8-19-16(11)24-9)23-7-14(21)20-12-6-10(17)3-4-13(12)22-2/h3-6,8H,7H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.892 g/mol  logS: -6.97982  SlogP: 4.39252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211804  Sterimol/B1: 2.6345  Sterimol/B2: 3.68838  Sterimol/B3: 4.3211
  Sterimol/B4: 7.48125  Sterimol/L: 17.6283 
 
 Surface and Volume Properties
  Accessible surface: 611.158  Positive charged surface: 341.319  Negative charged surface: 263.972  Volume: 323.125
  Hydrophobic surface: 467.577  Hydrophilic surface: 143.581
 
 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.