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CHEMDIV-ZINC03908470

 MMsINC code: MMs00920248
Type: Neutral
Formula: C14H8Cl2N2O2S
SMILES:   Clc1ccc(Cl)cc1NC(=O)c1noc(c1)-c1sccc1
InChI:   InChI=1/C14H8Cl2N2O2S/c15-8-3-4-9(16)10(6-8)17-14(19)11-7-12(20-18-11)13-2-1-5-21-13/h1-7H,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.202 g/mol  logS: -5.64045  SlogP: 4.9622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00556947  Sterimol/B1: 2.53403  Sterimol/B2: 2.75562  Sterimol/B3: 4.71939
  Sterimol/B4: 5.32493  Sterimol/L: 17.2072 
 
 Surface and Volume Properties
  Accessible surface: 531.055  Positive charged surface: 184.435  Negative charged surface: 346.62  Volume: 274.875
  Hydrophobic surface: 465.399  Hydrophilic surface: 65.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.