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MAYBRIDGE-ZINC00101224

 MMsINC code: MMs02131799
Type: Neutral
Formula: C13H12O2S
SMILES:   S(C(OCC)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C13H12O2S/c1-2-15-13(14)16-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.303 g/mol  logS: -5.0755  SlogP: 4.0884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046678  Sterimol/B1: 2.59632  Sterimol/B2: 3.63332  Sterimol/B3: 4.26818
  Sterimol/B4: 4.77187  Sterimol/L: 15.1263 
 
 Surface and Volume Properties
  Accessible surface: 464.79  Positive charged surface: 253.845  Negative charged surface: 199.583  Volume: 222.875
  Hydrophobic surface: 363.168  Hydrophilic surface: 101.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.