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CHEMDIV-ZINC04910498

 MMsINC code: MMs00964364
Type: Neutral
Formula: C23H21N3OS
SMILES:   s1cccc1CNC(=O)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC
InChI:   InChI=1/C23H21N3OS/c1-2-16-9-11-17(12-10-16)25-22-14-20(19-7-3-4-8-21(19)26-22)23(27)24-15-18-6-5-13-28-18/h3-14H,2,15H2,1H3,(H,24,27)(H,25,26)

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Potential Energy
Epot(MMFF94)=87.2999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.507 g/mol  logS: -6.61484  SlogP: 5.79867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324048  Sterimol/B1: 2.54009  Sterimol/B2: 4.12411  Sterimol/B3: 4.63255
  Sterimol/B4: 9.30765  Sterimol/L: 18.5612 
 
 Surface and Volume Properties
  Accessible surface: 681.38  Positive charged surface: 379.141  Negative charged surface: 296.309  Volume: 377.25
  Hydrophobic surface: 580.665  Hydrophilic surface: 100.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.