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CHEMBRIDGE-ZINC02721587

 MMsINC code: MMs00713981
Type: Neutral
Formula: C23H21N3OS
SMILES:   s1cccc1C(=O)NC(Cc1ccccc1)c1nc2c(n1CC=C)cccc2
InChI:   InChI=1/C23H21N3OS/c1-2-14-26-20-12-7-6-11-18(20)24-22(26)19(16-17-9-4-3-5-10-17)25-23(27)21-13-8-15-28-21/h2-13,15,19H,1,14,16H2,(H,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.507 g/mol  logS: -5.57671  SlogP: 5.35947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191912  Sterimol/B1: 2.49406  Sterimol/B2: 4.15488  Sterimol/B3: 7.16484
  Sterimol/B4: 8.38021  Sterimol/L: 15.4883 
 
 Surface and Volume Properties
  Accessible surface: 645.453  Positive charged surface: 342.933  Negative charged surface: 302.52  Volume: 380.375
  Hydrophobic surface: 563.178  Hydrophilic surface: 82.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.