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ENAMINE-ZINC05637903

 MMsINC code: MMs01630465
Type: Neutral
Formula: C11H15N3O4S
SMILES:   S(=O)(=O)(NC)c1cc([N+](=O)[O-])c(N2CCCC2)cc1
InChI:   InChI=1/C11H15N3O4S/c1-12-19(17,18)9-4-5-10(11(8-9)14(15)16)13-6-2-3-7-13/h4-5,8,12H,2-3,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.324 g/mol  logS: -2.49288  SlogP: 1.1031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119352  Sterimol/B1: 2.39253  Sterimol/B2: 4.11261  Sterimol/B3: 4.78112
  Sterimol/B4: 5.17129  Sterimol/L: 12.9272 
 
 Surface and Volume Properties
  Accessible surface: 470.79  Positive charged surface: 292.756  Negative charged surface: 178.034  Volume: 242.625
  Hydrophobic surface: 294.108  Hydrophilic surface: 176.682
 
 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.