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CHEMBRIDGE-ZINC00924114

 MMsINC code: MMs00645549
Type: Neutral
Formula: C21H19N3O3S
SMILES:   s1cccc1C(=O)Nc1nc2c(n1CCOc1ccc(OC)cc1)cccc2
InChI:   InChI=1/C21H19N3O3S/c1-26-15-8-10-16(11-9-15)27-13-12-24-18-6-3-2-5-17(18)22-21(24)23-20(25)19-7-4-14-28-19/h2-11,14H,12-13H2,1H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=76.2803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.467 g/mol  logS: -5.97209  SlogP: 4.7041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115986  Sterimol/B1: 1.969  Sterimol/B2: 6.47489  Sterimol/B3: 6.86829
  Sterimol/B4: 8.45295  Sterimol/L: 15.9917 
 
 Surface and Volume Properties
  Accessible surface: 679.069  Positive charged surface: 388.236  Negative charged surface: 290.833  Volume: 364.125
  Hydrophobic surface: 599.086  Hydrophilic surface: 79.983
 
 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.