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OTAVA-ZINC05234540

 MMsINC code: MMs02589648
Type: Neutral
Formula: C12H13NO2S
SMILES:   S(=O)(=O)(NC)c1cc2c(cc(cc2)C)cc1
InChI:   InChI=1/C12H13NO2S/c1-9-3-4-11-8-12(16(14,15)13-2)6-5-10(11)7-9/h3-8,13H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.307 g/mol  logS: -3.57466  SlogP: 2.05632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704743  Sterimol/B1: 3.28786  Sterimol/B2: 3.65267  Sterimol/B3: 3.9188
  Sterimol/B4: 4.68991  Sterimol/L: 13.0068 
 
 Surface and Volume Properties
  Accessible surface: 435.324  Positive charged surface: 248.325  Negative charged surface: 176.378  Volume: 218.125
  Hydrophobic surface: 345.567  Hydrophilic surface: 89.757
 
 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.