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PUBCHEM-ZINC00612214

 MMsINC code: MMs02713095
Type: Neutral
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)=52.2783 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: 3.7822e-07  Sterimol/B1: 2.18475  Sterimol/B2: 2.18525  Sterimol/B3: 4.36716
  Sterimol/B4: 4.85628  Sterimol/L: 16.4968 
 
 Surface and Volume Properties
  Accessible surface: 506.063  Positive charged surface: 157.304  Negative charged surface: 348.759  Volume: 251.25
  Hydrophobic surface: 452.469  Hydrophilic surface: 53.594
 
 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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Ions/Tautomers related molecules


MMs02713096
PUBCHEM-ZINC00612214