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ENAMINE-ZINC02737307

 MMsINC code: MMs01287081
Type: Neutral
Formula: C9H10N2O4S
SMILES:   S(=O)(=O)(NC1CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H10N2O4S/c12-11(13)8-3-5-9(6-4-8)16(14,15)10-7-1-2-7/h3-7,10H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.255 g/mol  logS: -2.56547  SlogP: 1.0355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143932  Sterimol/B1: 2.84161  Sterimol/B2: 4.00999  Sterimol/B3: 4.61527
  Sterimol/B4: 4.83758  Sterimol/L: 12.8834 
 
 Surface and Volume Properties
  Accessible surface: 423.395  Positive charged surface: 186.732  Negative charged surface: 236.663  Volume: 199.375
  Hydrophobic surface: 218.483  Hydrophilic surface: 204.912
 
 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.