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OAKWOOD-ZINC02570446

 MMsINC code: MMs02546401
Type: Neutral
Formula: C9H13NO2S
SMILES:   s1c(C(O)=O)c(N)cc1C(C)(C)C
InChI:   InChI=1/C9H13NO2S/c1-9(2,3)6-4-5(10)7(13-6)8(11)12/h4H,10H2,1-3H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -1.80053  SlogP: 2.326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112227  Sterimol/B1: 2.37522  Sterimol/B2: 3.63731  Sterimol/B3: 4.53271
  Sterimol/B4: 4.87401  Sterimol/L: 11.0859 
 
 Surface and Volume Properties
  Accessible surface: 386.216  Positive charged surface: 237.271  Negative charged surface: 148.944  Volume: 185.5
  Hydrophobic surface: 190.54  Hydrophilic surface: 195.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02546402
OAKWOOD-ZINC02570446