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ENAMINE-ZINC04948050

 MMsINC code: MMs01568736
Type: Neutral
Formula: C23H22N4O2S
SMILES:   S(CC(=O)NC(c1ccccc1)c1ccccc1)c1nnc(n1C)-c1ccoc1C
InChI:   InChI=1/C23H22N4O2S/c1-16-19(13-14-29-16)22-25-26-23(27(22)2)30-15-20(28)24-21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,21H,15H2,1-2H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=81.0779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -7.8066  SlogP: 4.83612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537194  Sterimol/B1: 3.03695  Sterimol/B2: 4.12318  Sterimol/B3: 4.30575
  Sterimol/B4: 8.38398  Sterimol/L: 19.4775 
 
 Surface and Volume Properties
  Accessible surface: 723.045  Positive charged surface: 399.111  Negative charged surface: 323.934  Volume: 403.75
  Hydrophobic surface: 610.367  Hydrophilic surface: 112.678
 
 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.