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ENAMINE-ZINC03287297

 MMsINC code: MMs01351183
Type: Neutral
Formula: C15H13Cl3N2O2S
SMILES:   Clc1c2c(sc1C(=O)N1CCN(CC1)C(=O)C)cc(Cl)cc2Cl
InChI:   InChI=1/C15H13Cl3N2O2S/c1-8(21)19-2-4-20(5-3-19)15(22)14-13(18)12-10(17)6-9(16)7-11(12)23-14/h6-7H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.706 g/mol  logS: -5.50402  SlogP: 4.1658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642551  Sterimol/B1: 3.4045  Sterimol/B2: 3.6261  Sterimol/B3: 4.27182
  Sterimol/B4: 5.40877  Sterimol/L: 16.9272 
 
 Surface and Volume Properties
  Accessible surface: 558.098  Positive charged surface: 248.544  Negative charged surface: 304.544  Volume: 313
  Hydrophobic surface: 490.549  Hydrophilic surface: 67.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.