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ENAMINE-ZINC06586266

 MMsINC code: MMs01678347
Type: Ionized
Formula: C24H24N3O2S+
SMILES:   S1C=C(N2C1=NC(=CC2=O)C[NH+](Cc1ccc(OCC=C)cc1)C)c1ccccc1
InChI:   InChI=1/C24H23N3O2S/c1-3-13-29-21-11-9-18(10-12-21)15-26(2)16-20-14-23(28)27-22(17-30-24(27)25-20)19-7-5-4-6-8-19/h3-12,14,17H,1,13,15-16H2,2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -5.75441  SlogP: 3.36  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388806  Sterimol/B1: 2.52111  Sterimol/B2: 3.03865  Sterimol/B3: 5.08753
  Sterimol/B4: 7.05313  Sterimol/L: 22.6349 
 
 Surface and Volume Properties
  Accessible surface: 733.73  Positive charged surface: 446.331  Negative charged surface: 287.399  Volume: 411
  Hydrophobic surface: 549.8  Hydrophilic surface: 183.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01678346
ENAMINE-ZINC06586266