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PUBCHEM-ZINC00362784

 MMsINC code: MMs02662937
Type: Neutral
Formula: C9H13NO2S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C)CC
InChI:   InChI=1/C9H13NO2S/c1-3-13(11,12)10-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -2.02399  SlogP: 1.75662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131436  Sterimol/B1: 2.48637  Sterimol/B2: 2.565  Sterimol/B3: 4.34536
  Sterimol/B4: 4.90516  Sterimol/L: 12.476 
 
 Surface and Volume Properties
  Accessible surface: 401.336  Positive charged surface: 233.699  Negative charged surface: 167.636  Volume: 186.625
  Hydrophobic surface: 292.966  Hydrophilic surface: 108.37
 
 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.