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PUBCHEM-ZINC06452499

 MMsINC code: MMs03741271
Type: Neutral
Formula: C16H12Cl2N4O2S
SMILES:   Clc1cc(Cl)cnc1NC(=O)CSC1=Nc2c(cccc2)C(=O)N1C
InChI:   InChI=1/C16H12Cl2N4O2S/c1-22-15(24)10-4-2-3-5-12(10)20-16(22)25-8-13(23)21-14-11(18)6-9(17)7-19-14/h2-7H,8H2,1H3,(H,19,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.27 g/mol  logS: -5.65143  SlogP: 3.8334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00411286  Sterimol/B1: 2.0398  Sterimol/B2: 2.37511  Sterimol/B3: 2.37694
  Sterimol/B4: 8.62169  Sterimol/L: 19.1573 
 
 Surface and Volume Properties
  Accessible surface: 607.582  Positive charged surface: 314.89  Negative charged surface: 292.692  Volume: 326
  Hydrophobic surface: 485.151  Hydrophilic surface: 122.431
 
 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.