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ENAMINE-ZINC06087436

 MMsINC code: MMs01655741
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N1C(CCCC1C)C)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C22H25N3O2S/c1-14-7-9-17(10-8-14)18-12-28-21-20(18)22(27)24(13-23-21)11-19(26)25-15(2)5-4-6-16(25)3/h7-10,12-13,15-16H,4-6,11H2,1-3H3/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=92.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -6.3222  SlogP: 4.62862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993454  Sterimol/B1: 2.19074  Sterimol/B2: 4.02856  Sterimol/B3: 4.83459
  Sterimol/B4: 10.1041  Sterimol/L: 16.4571 
 
 Surface and Volume Properties
  Accessible surface: 645.958  Positive charged surface: 402.411  Negative charged surface: 243.546  Volume: 378.25
  Hydrophobic surface: 545.732  Hydrophilic surface: 100.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.