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PUBCHEM-ZINC01462160

 MMsINC code: MMs02809228
Type: Neutral
Formula: C17H13ClN2O3S
SMILES:   Clc1ccc(cc1)-c1oc(cc1)\C=N\NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C17H13ClN2O3S/c18-14-8-6-13(7-9-14)17-11-10-15(23-17)12-19-20-24(21,22)16-4-2-1-3-5-16/h1-12,20H/b19-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.821 g/mol  logS: -6.39368  SlogP: 3.9124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653959  Sterimol/B1: 2.49198  Sterimol/B2: 2.74911  Sterimol/B3: 5.71003
  Sterimol/B4: 8.19781  Sterimol/L: 15.6279 
 
 Surface and Volume Properties
  Accessible surface: 603.851  Positive charged surface: 272.615  Negative charged surface: 331.236  Volume: 311.875
  Hydrophobic surface: 487.777  Hydrophilic surface: 116.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.