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CHEMBRIDGE-ZINC01142137

 MMsINC code: MMs00670226
Type: Neutral
Formula: C15H10Cl2N2O3S
SMILES:   Clc1c(cccc1Cl)C(=O)NC(=S)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C15H10Cl2N2O3S/c16-11-6-2-5-10(12(11)17)13(20)19-15(23)18-9-4-1-3-8(7-9)14(21)22/h1-7H,(H,21,22)(H2,18,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.228 g/mol  logS: -6.25634  SlogP: 3.8184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216984  Sterimol/B1: 2.67833  Sterimol/B2: 2.70186  Sterimol/B3: 3.40772
  Sterimol/B4: 6.51399  Sterimol/L: 16.9236 
 
 Surface and Volume Properties
  Accessible surface: 553.528  Positive charged surface: 238.521  Negative charged surface: 315.008  Volume: 296
  Hydrophobic surface: 362.724  Hydrophilic surface: 190.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00670227
CHEMBRIDGE-ZINC01142137