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CHEMDIV-ZINC06805031

 MMsINC code: MMs01032231
Type: Neutral
Formula: C23H20N4O2S
SMILES:   S(CC(=O)Nc1ccc(cc1)CC)C1=Nc2ncccc2C(=O)N1c1ccccc1
InChI:   InChI=1/C23H20N4O2S/c1-2-16-10-12-17(13-11-16)25-20(28)15-30-23-26-21-19(9-6-14-24-21)22(29)27(23)18-7-4-3-5-8-18/h3-14H,2,15H2,1H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=105.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.505 g/mol  logS: -6.99585  SlogP: 4.66377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331102  Sterimol/B1: 2.60288  Sterimol/B2: 4.73323  Sterimol/B3: 6.71402
  Sterimol/B4: 7.3438  Sterimol/L: 19.7534 
 
 Surface and Volume Properties
  Accessible surface: 708.18  Positive charged surface: 434.78  Negative charged surface: 273.4  Volume: 390.875
  Hydrophobic surface: 554.789  Hydrophilic surface: 153.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.