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NCID-ZINC01872043

 MMsINC code: MMs02376650
Type: Neutral
Formula: C11H15NO2S
SMILES:   S(CC(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H15NO2S/c1-11(2,3)8-15-10-6-4-9(5-7-10)12(13)14/h4-7H,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.312 g/mol  logS: -4.12903  SlogP: 3.733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646995  Sterimol/B1: 2.37503  Sterimol/B2: 3.38569  Sterimol/B3: 4.40384
  Sterimol/B4: 4.8742  Sterimol/L: 14.2005 
 
 Surface and Volume Properties
  Accessible surface: 439.365  Positive charged surface: 223.702  Negative charged surface: 215.663  Volume: 215.375
  Hydrophobic surface: 281.455  Hydrophilic surface: 157.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.