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ENAMINE-ZINC06087488

 MMsINC code: MMs01655771
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NC1CCCCC1C)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C22H25N3O2S/c1-14-7-9-16(10-8-14)17-12-28-21-20(17)22(27)25(13-23-21)11-19(26)24-18-6-4-3-5-15(18)2/h7-10,12-13,15,18H,3-6,11H2,1-2H3,(H,24,26)/t15-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=61.3538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -6.69253  SlogP: 4.53402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461768  Sterimol/B1: 2.16447  Sterimol/B2: 3.24212  Sterimol/B3: 3.71421
  Sterimol/B4: 10.1265  Sterimol/L: 16.8133 
 
 Surface and Volume Properties
  Accessible surface: 664.043  Positive charged surface: 414.413  Negative charged surface: 249.631  Volume: 382.375
  Hydrophobic surface: 565.21  Hydrophilic surface: 98.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.