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CHEMDIV-ZINC06802724

 MMsINC code: MMs01029817
Type: Neutral
Formula: C17H16ClN3O2S
SMILES:   Clc1cc(NC(=O)CN2c3c(SCC2=O)nc(cc3C)C)ccc1
InChI:   InChI=1/C17H16ClN3O2S/c1-10-6-11(2)19-17-16(10)21(15(23)9-24-17)8-14(22)20-13-5-3-4-12(18)7-13/h3-7H,8-9H2,1-2H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.853 g/mol  logS: -4.90892  SlogP: 3.42924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173224  Sterimol/B1: 2.42076  Sterimol/B2: 3.34109  Sterimol/B3: 6.29094
  Sterimol/B4: 7.29539  Sterimol/L: 16.7686 
 
 Surface and Volume Properties
  Accessible surface: 586.508  Positive charged surface: 310.497  Negative charged surface: 276.01  Volume: 318.625
  Hydrophobic surface: 466.027  Hydrophilic surface: 120.481
 
 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.