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ENAMINE-ZINC06111822

 MMsINC code: MMs01656860
Type: Neutral
Formula: C22H19N3O2S
SMILES:   s1c2N=CN(CC(=O)NCc3ccc(cc3)C)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C22H19N3O2S/c1-15-7-9-16(10-8-15)12-23-20(26)13-25-14-24-21-18(22(25)27)11-19(28-21)17-5-3-2-4-6-17/h2-11,14H,12-13H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=63.1148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.479 g/mol  logS: -6.75632  SlogP: 4.42192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017784  Sterimol/B1: 3.04551  Sterimol/B2: 3.70086  Sterimol/B3: 3.76984
  Sterimol/B4: 5.97813  Sterimol/L: 22.4341 
 
 Surface and Volume Properties
  Accessible surface: 683.931  Positive charged surface: 374.902  Negative charged surface: 309.029  Volume: 365.125
  Hydrophobic surface: 561.431  Hydrophilic surface: 122.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.