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ENAMINE-ZINC06045857

 MMsINC code: MMs01650177
Type: Neutral
Formula: C24H21N3O2S
SMILES:   s1c2c(nc1\C=C\c1cc([N+](=O)[O-])c(N3CCCCC3)cc1)c1c(cc2)cccc1
InChI:   InChI=1/C24H21N3O2S/c28-27(29)21-16-17(8-11-20(21)26-14-4-1-5-15-26)9-13-23-25-24-19-7-3-2-6-18(19)10-12-22(24)30-23/h2-3,6-13,16H,1,4-5,14-15H2/b13-9+

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Potential Energy
Epot(MMFF94)=176.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.517 g/mol  logS: -7.49876  SlogP: 6.5184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180858  Sterimol/B1: 3.25049  Sterimol/B2: 3.61645  Sterimol/B3: 3.62947
  Sterimol/B4: 7.9255  Sterimol/L: 20.9519 
 
 Surface and Volume Properties
  Accessible surface: 677.705  Positive charged surface: 364.169  Negative charged surface: 302.464  Volume: 389.625
  Hydrophobic surface: 576.937  Hydrophilic surface: 100.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.