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PUBCHEM-ZINC00897381

 MMsINC code: MMs02741824
Type: Neutral
Formula: C15H12ClN3O2S2
SMILES:   Clc1ccc(NCc2oc(SCC(=O)c3sccc3)nn2)cc1
InChI:   InChI=1/C15H12ClN3O2S2/c16-10-3-5-11(6-4-10)17-8-14-18-19-15(21-14)23-9-12(20)13-2-1-7-22-13/h1-7,17H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.865 g/mol  logS: -6.32578  SlogP: 4.638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259237  Sterimol/B1: 3.53271  Sterimol/B2: 3.58152  Sterimol/B3: 3.74025
  Sterimol/B4: 4.16098  Sterimol/L: 22.0737 
 
 Surface and Volume Properties
  Accessible surface: 613.863  Positive charged surface: 251.782  Negative charged surface: 362.081  Volume: 307.125
  Hydrophobic surface: 443.128  Hydrophilic surface: 170.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.