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CHEMBRIDGE-ZINC00935945

 MMsINC code: MMs00645719
Type: Neutral
Formula: C22H19N3O3S
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)C(=O)c2c(C)c1C
InChI:   InChI=1/C22H19N3O3S/c1-14-15(2)29-21-20(14)22(27)25(13-23-21)12-19(26)24-16-8-10-18(11-9-16)28-17-6-4-3-5-7-17/h3-11,13H,12H2,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=99.3382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -6.19975  SlogP: 4.91154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588924  Sterimol/B1: 2.17948  Sterimol/B2: 4.22198  Sterimol/B3: 5.85954
  Sterimol/B4: 7.03774  Sterimol/L: 18.6205 
 
 Surface and Volume Properties
  Accessible surface: 673.797  Positive charged surface: 384.362  Negative charged surface: 289.435  Volume: 371.875
  Hydrophobic surface: 572.339  Hydrophilic surface: 101.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.