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CHEMBRIDGE-ZINC00957796

 MMsINC code: MMs00648748
Type: Neutral
Formula: C21H17N3O3S
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(OC)cc3)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C21H17N3O3S/c1-27-16-9-7-15(8-10-16)23-19(25)12-24-13-22-20-17(21(24)26)11-18(28-20)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=90.9599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.451 g/mol  logS: -6.38874  SlogP: 4.178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359768  Sterimol/B1: 2.35287  Sterimol/B2: 3.25719  Sterimol/B3: 4.24283
  Sterimol/B4: 7.07609  Sterimol/L: 20.8284 
 
 Surface and Volume Properties
  Accessible surface: 643.763  Positive charged surface: 375.622  Negative charged surface: 268.141  Volume: 358.25
  Hydrophobic surface: 521.478  Hydrophilic surface: 122.285
 
 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.