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PUBCHEM-ZINC00388536

 MMsINC code: MMs02671127
Type: Neutral
Formula: C9H11NO2S
SMILES:   S1(=O)(=O)NC(c2c1cccc2)(C)C
InChI:   InChI=1/C9H11NO2S/c1-9(2)7-5-3-4-6-8(7)13(11,12)10-9/h3-6,10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.258 g/mol  logS: -1.99968  SlogP: 1.5251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216276  Sterimol/B1: 2.38122  Sterimol/B2: 3.07153  Sterimol/B3: 4.86129
  Sterimol/B4: 5.48436  Sterimol/L: 9.98213 
 
 Surface and Volume Properties
  Accessible surface: 365.162  Positive charged surface: 188.495  Negative charged surface: 176.667  Volume: 175.375
  Hydrophobic surface: 231.643  Hydrophilic surface: 133.519
 
 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.