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ENAMINE-ZINC06115199

 MMsINC code: MMs01658572
Type: Neutral
Formula: C23H21N3O2S
SMILES:   s1c2N=CN(CC(=O)NC(C)c3ccccc3)C(=O)c2c(C)c1-c1ccccc1
InChI:   InChI=1/C23H21N3O2S/c1-15-20-22(29-21(15)18-11-7-4-8-12-18)24-14-26(23(20)28)13-19(27)25-16(2)17-9-5-3-6-10-17/h3-12,14,16H,13H2,1-2H3,(H,25,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=76.4243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -6.77008  SlogP: 4.81202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363444  Sterimol/B1: 2.42984  Sterimol/B2: 3.44636  Sterimol/B3: 5.06633
  Sterimol/B4: 5.73802  Sterimol/L: 21.7687 
 
 Surface and Volume Properties
  Accessible surface: 682.633  Positive charged surface: 380.069  Negative charged surface: 302.563  Volume: 383.375
  Hydrophobic surface: 566.841  Hydrophilic surface: 115.792
 
 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.