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IBS-ZINC00496226

 MMsINC code: MMs01740016
Type: Neutral
Formula: C14H13ClN2OS
SMILES:   Clc1ccc(cc1)\C=C/1\SC(=NC\1=O)N(CC=C)C
InChI:   InChI=1/C14H13ClN2OS/c1-3-8-17(2)14-16-13(18)12(19-14)9-10-4-6-11(15)7-5-10/h3-7,9H,1,8H2,2H3/b12-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.79 g/mol  logS: -4.30996  SlogP: 3.4281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356269  Sterimol/B1: 2.05585  Sterimol/B2: 2.81217  Sterimol/B3: 3.14759
  Sterimol/B4: 7.20624  Sterimol/L: 15.7692 
 
 Surface and Volume Properties
  Accessible surface: 519.12  Positive charged surface: 273.356  Negative charged surface: 245.763  Volume: 267.5
  Hydrophobic surface: 383.23  Hydrophilic surface: 135.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.