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CHEMSTAR-ZINC01099330

 MMsINC code: MMs01077364
Type: Neutral
Formula: C9H13NO2S
SMILES:   S(=O)(=O)(Nc1cc(C)c(cc1)C)C
InChI:   InChI=1/C9H13NO2S/c1-7-4-5-9(6-8(7)2)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)=32.1212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -2.1707  SlogP: 1.67494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124695  Sterimol/B1: 3.06647  Sterimol/B2: 3.08997  Sterimol/B3: 3.42882
  Sterimol/B4: 5.18778  Sterimol/L: 11.5879 
 
 Surface and Volume Properties
  Accessible surface: 393.035  Positive charged surface: 216.691  Negative charged surface: 176.344  Volume: 184.625
  Hydrophobic surface: 303.373  Hydrophilic surface: 89.662
 
 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.