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ENAMINE-ZINC06087427

 MMsINC code: MMs01655736
Type: Neutral
Formula: C23H21N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NC(C)c1ccccc1)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C23H21N3O2S/c1-15-8-10-18(11-9-15)19-13-29-22-21(19)23(28)26(14-24-22)12-20(27)25-16(2)17-6-4-3-5-7-17/h3-11,13-14,16H,12H2,1-2H3,(H,25,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=72.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -7.11473  SlogP: 4.81202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597968  Sterimol/B1: 2.01159  Sterimol/B2: 3.7082  Sterimol/B3: 3.75157
  Sterimol/B4: 10.3337  Sterimol/L: 16.4996 
 
 Surface and Volume Properties
  Accessible surface: 685.236  Positive charged surface: 381.619  Negative charged surface: 303.617  Volume: 383.25
  Hydrophobic surface: 579.645  Hydrophilic surface: 105.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.