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ENAMINE-ZINC06026832

 MMsINC code: MMs01650059
Type: Neutral
Formula: C18H23N3O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc([N+](=O)[O-])c(Nc2ccc(cc2)CC)cc1
InChI:   InChI=1/C18H23N3O4S/c1-4-14-7-9-15(10-8-14)19-17-12-11-16(13-18(17)21(22)23)26(24,25)20(5-2)6-3/h7-13,19H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -5.35255  SlogP: 3.93127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125215  Sterimol/B1: 2.28867  Sterimol/B2: 4.53267  Sterimol/B3: 5.43167
  Sterimol/B4: 6.83882  Sterimol/L: 15.9074 
 
 Surface and Volume Properties
  Accessible surface: 616.373  Positive charged surface: 353.473  Negative charged surface: 262.9  Volume: 349.125
  Hydrophobic surface: 418.831  Hydrophilic surface: 197.542
 
 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.