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CHEMBRIDGE-ZINC00951912

 MMsINC code: MMs00647965
Type: Neutral
Formula: C21H17N3O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1ccccc1)C2=O)-c1ccc(OC)cc1
InChI:   InChI=1/C21H17N3O3S/c1-27-16-9-7-14(8-10-16)17-12-28-20-19(17)21(26)24(13-22-20)11-18(25)23-15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.451 g/mol  logS: -6.41994  SlogP: 4.178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860732  Sterimol/B1: 2.41694  Sterimol/B2: 3.67404  Sterimol/B3: 4.33647
  Sterimol/B4: 10.8203  Sterimol/L: 15.8029 
 
 Surface and Volume Properties
  Accessible surface: 650.146  Positive charged surface: 383.976  Negative charged surface: 266.17  Volume: 355.75
  Hydrophobic surface: 545.429  Hydrophilic surface: 104.717
 
 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.