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ENAMINE-ZINC06087425

 MMsINC code: MMs01655735
Type: Neutral
Formula: C24H21N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N1CCc3c(C1)cccc3)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C24H21N3O2S/c1-16-6-8-18(9-7-16)20-14-30-23-22(20)24(29)27(15-25-23)13-21(28)26-11-10-17-4-2-3-5-19(17)12-26/h2-9,14-15H,10-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.517 g/mol  logS: -6.8654  SlogP: 4.69039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706697  Sterimol/B1: 2.20296  Sterimol/B2: 4.11993  Sterimol/B3: 4.23323
  Sterimol/B4: 10.0705  Sterimol/L: 18.4884 
 
 Surface and Volume Properties
  Accessible surface: 679.788  Positive charged surface: 395.375  Negative charged surface: 284.413  Volume: 390.75
  Hydrophobic surface: 596.932  Hydrophilic surface: 82.856
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.