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CHEMBRIDGE-ZINC01110265

 MMsINC code: MMs00661630
Type: Neutral
Formula: C21H17N3O3S
SMILES:   S(Cc1ccccc1)c1nc(nn1C(=O)c1occc1)-c1ccc(OC)cc1
InChI:   InChI=1/C21H17N3O3S/c1-26-17-11-9-16(10-12-17)19-22-21(28-14-15-6-3-2-4-7-15)24(23-19)20(25)18-8-5-13-27-18/h2-13H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.451 g/mol  logS: -7.91125  SlogP: 4.7939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318712  Sterimol/B1: 2.66922  Sterimol/B2: 3.61614  Sterimol/B3: 3.61912
  Sterimol/B4: 11.7766  Sterimol/L: 18.7701 
 
 Surface and Volume Properties
  Accessible surface: 677.573  Positive charged surface: 381.821  Negative charged surface: 295.752  Volume: 362.375
  Hydrophobic surface: 576.157  Hydrophilic surface: 101.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.