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ENAMINE-ZINC03447192

 MMsINC code: MMs01448209
Type: Neutral
Formula: C24H23N3O3S2
SMILES:   s1c2N=C(SCC(=O)N3CCCc4c3cccc4)N(Cc3occc3)C(=O)c2cc1CC
InChI:   InChI=1/C24H23N3O3S2/c1-2-18-13-19-22(32-18)25-24(27(23(19)29)14-17-9-6-12-30-17)31-15-21(28)26-11-5-8-16-7-3-4-10-20(16)26/h3-4,6-7,9-10,12-13H,2,5,8,11,14-15H2,1H3

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Potential Energy
Epot(MMFF94)=78.9223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.598 g/mol  logS: -7.40902  SlogP: 5.52594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430142  Sterimol/B1: 2.48563  Sterimol/B2: 2.51551  Sterimol/B3: 5.01255
  Sterimol/B4: 10.6402  Sterimol/L: 18.8588 
 
 Surface and Volume Properties
  Accessible surface: 742.3  Positive charged surface: 439.543  Negative charged surface: 302.758  Volume: 423.5
  Hydrophobic surface: 627.811  Hydrophilic surface: 114.489
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.