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CHEMDIV-ZINC00029205

 MMsINC code: MMs00829293
Type: Neutral
Formula: C9H13NO2S
SMILES:   S(=O)(=O)(Nc1ccc(cc1C)C)C
InChI:   InChI=1/C9H13NO2S/c1-7-4-5-9(8(2)6-7)10-13(3,11)12/h4-6,10H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -1.85725  SlogP: 1.67494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133736  Sterimol/B1: 3.01182  Sterimol/B2: 3.17225  Sterimol/B3: 3.30074
  Sterimol/B4: 5.50523  Sterimol/L: 11.7107 
 
 Surface and Volume Properties
  Accessible surface: 388.636  Positive charged surface: 210.61  Negative charged surface: 178.026  Volume: 185.375
  Hydrophobic surface: 304.739  Hydrophilic surface: 83.897
 
 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.