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PUBCHEM-ZINC00612214

 MMsINC code: MMs02713096
Type: Tautomer
Formula: C13H9Cl2NOS
SMILES:   Clc1cc(N\C=C/C(=O)c2sccc2)cc(Cl)c1
InChI:   InChI=1/C13H9Cl2NOS/c14-9-6-10(15)8-11(7-9)16-4-3-12(17)13-2-1-5-18-13/h1-8,16H/b4-3-

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Potential Energy
Epot(MMFF94)=56.0402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.193 g/mol  logS: -4.82841  SlogP: 4.8634  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00211286  Sterimol/B1: 2.26077  Sterimol/B2: 2.48813  Sterimol/B3: 4.22504
  Sterimol/B4: 5.24259  Sterimol/L: 15.8136 
 
 Surface and Volume Properties
  Accessible surface: 499.651  Positive charged surface: 157.966  Negative charged surface: 341.685  Volume: 249.125
  Hydrophobic surface: 466.212  Hydrophilic surface: 33.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02713095
PUBCHEM-ZINC00612214