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CHEMBLOCK-ZINC00090996

 MMsINC code: MMs00496241
Type: Neutral
Formula: C15H15NO2S
SMILES:   s1cc2c(CCCC2)c1C(=O)Nc1cc(O)ccc1
InChI:   InChI=1/C15H15NO2S/c17-12-6-3-5-11(8-12)16-15(18)14-13-7-2-1-4-10(13)9-19-14/h3,5-6,8-9,17H,1-2,4,7H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.356 g/mol  logS: -4.04893  SlogP: 3.58474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383709  Sterimol/B1: 2.67779  Sterimol/B2: 3.59538  Sterimol/B3: 3.96734
  Sterimol/B4: 5.10408  Sterimol/L: 14.848 
 
 Surface and Volume Properties
  Accessible surface: 493.246  Positive charged surface: 304.003  Negative charged surface: 189.243  Volume: 256
  Hydrophobic surface: 412.926  Hydrophilic surface: 80.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.