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OTAVA-ZINC00571035

 MMsINC code: MMs02555370
Type: Neutral
Formula: C9H13NO2S
SMILES:   S(=O)(=O)(N)c1cc(C)c(cc1C)C
InChI:   InChI=1/C9H13NO2S/c1-6-4-8(3)9(5-7(6)2)13(10,11)12/h4-5H,1-3H3,(H2,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -2.7198  SlogP: 1.25926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780365  Sterimol/B1: 2.75531  Sterimol/B2: 2.99135  Sterimol/B3: 3.50518
  Sterimol/B4: 5.581  Sterimol/L: 10.8046 
 
 Surface and Volume Properties
  Accessible surface: 383.674  Positive charged surface: 211.666  Negative charged surface: 172.009  Volume: 183.125
  Hydrophobic surface: 263.148  Hydrophilic surface: 120.526
 
 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


MMs02555371
OTAVA-ZINC00571035