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ASINEX-ZINC04943262

 MMsINC code: MMs00407802
Type: Neutral
Formula: C15H17ClN2O2S
SMILES:   Clc1ccccc1OCCSC=1NC(=O)C=C(N=1)C(C)C
InChI:   InChI=1/C15H17ClN2O2S/c1-10(2)12-9-14(19)18-15(17-12)21-8-7-20-13-6-4-3-5-11(13)16/h3-6,9-10H,7-8H2,1-2H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.832 g/mol  logS: -5.00315  SlogP: 3.4777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338101  Sterimol/B1: 2.37439  Sterimol/B2: 2.97847  Sterimol/B3: 4.87356
  Sterimol/B4: 7.03243  Sterimol/L: 16.4602 
 
 Surface and Volume Properties
  Accessible surface: 570.371  Positive charged surface: 307.492  Negative charged surface: 262.879  Volume: 299.625
  Hydrophobic surface: 406.882  Hydrophilic surface: 163.489
 
 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.