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ENAMINE-ZINC00186049

MMsINC code: MMs01226387

Type: Neutral
Formula: C16H12O2S
SMILES:   S\1c2c(cccc2)C(=O)/C/1=C\c1ccc(cc1O)C
InChI:   InChI=1/C16H12O2S/c1-10-6-7-11(13(17)8-10)9-15-16(18)12-4-2-3-5-14(12)19-15/h2-9,17H,1H3/b15-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.5302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.336 g/mol  logS: -4.71556  SlogP: 4.03012  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0403779  Sterimol/B1: 2.52898  Sterimol/B2: 3.04005  Sterimol/B3: 3.10583
  Sterimol/B4: 5.98766  Sterimol/L: 15.1605 
 
 Surface and Volume Properties
  Accessible surface: 484.322  Positive charged surface: 263.005  Negative charged surface: 221.317  Volume: 251.75
  Hydrophobic surface: 376.156  Hydrophilic surface: 108.166
 
 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.