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ASINEX-ZINC04020752

MMsINC code: MMs00297033

Type: Neutral
Formula: C14H12O2S
SMILES:   s1cc(cc1)C(=O)\C=C\c1ccccc1OC
InChI:   InChI=1/C14H12O2S/c1-16-14-5-3-2-4-11(14)6-7-13(15)12-8-9-17-10-12/h2-10H,1H3/b7-6+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.6089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.314 g/mol  logS: -3.66764  SlogP: 3.6528  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00412737  Sterimol/B1: 2.37211  Sterimol/B2: 2.377  Sterimol/B3: 2.5747
  Sterimol/B4: 7.2006  Sterimol/L: 14.6439 
 
 Surface and Volume Properties
  Accessible surface: 476.212  Positive charged surface: 236.223  Negative charged surface: 239.989  Volume: 234.5
  Hydrophobic surface: 436.007  Hydrophilic surface: 40.205
 
 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


MMs00297034
ASINEX-ZINC04020752