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ASINEX-ZINC00466343

MMsINC code: MMs00135997

Type: Neutral
Formula: C13H15NO2S
SMILES:   S1CCC(NC(=O)Cc2ccc(cc2)C)C1=O
InChI:   InChI=1/C13H15NO2S/c1-9-2-4-10(5-3-9)8-12(15)14-11-6-7-17-13(11)16/h2-5,11H,6-8H2,1H3,(H,14,15)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.0084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.334 g/mol  logS: -3.7962  SlogP: 1.68579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659158  Sterimol/B1: 2.40321  Sterimol/B2: 3.91069  Sterimol/B3: 4.05779
  Sterimol/B4: 4.5816  Sterimol/L: 15.7242 
 
 Surface and Volume Properties
  Accessible surface: 482.02  Positive charged surface: 289.145  Negative charged surface: 192.875  Volume: 237.5
  Hydrophobic surface: 359.991  Hydrophilic surface: 122.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.