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ENAMINE-ZINC05207246

 MMsINC code: MMs01596139
Type: Neutral
Formula: C19H23N3O6S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc([N+](=O)[O-])c(OCC(=O)c2cc(n(C)c2C)C)
cc1
InChI:   InChI=1/C19H23N3O6S/c1-13-10-16(14(2)20(13)3)18(23)12-28-19-7-6-15(11-17(19)22(24)25)29(26,27)21-8-4-5-9-21/h6-7,10-11H,4-5,8-9,12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.474 g/mol  logS: -3.75469  SlogP: 2.95554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047327  Sterimol/B1: 2.23326  Sterimol/B2: 3.99733  Sterimol/B3: 4.57182
  Sterimol/B4: 9.0229  Sterimol/L: 19.0676 
 
 Surface and Volume Properties
  Accessible surface: 677.183  Positive charged surface: 410.689  Negative charged surface: 266.494  Volume: 373.25
  Hydrophobic surface: 504.537  Hydrophilic surface: 172.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.