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ASINEX-ZINC01330232

 MMsINC code: MMs00237123
Type: Neutral
Formula: C19H21ClN2O2S
SMILES:   Clc1ccccc1N(C(=O)c1sc(cc1)C)CC(=O)NC1CCCC1
InChI:   InChI=1/C19H21ClN2O2S/c1-13-10-11-17(25-13)19(24)22(16-9-5-4-8-15(16)20)12-18(23)21-14-6-2-3-7-14/h4-5,8-11,14H,2-3,6-7,12H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.908 g/mol  logS: -5.23172  SlogP: 4.41552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807563  Sterimol/B1: 2.8181  Sterimol/B2: 4.11114  Sterimol/B3: 6.12754
  Sterimol/B4: 6.52185  Sterimol/L: 17.0402 
 
 Surface and Volume Properties
  Accessible surface: 615.29  Positive charged surface: 372.135  Negative charged surface: 243.155  Volume: 344.875
  Hydrophobic surface: 559.649  Hydrophilic surface: 55.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.