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IBS-ZINC02228989

 MMsINC code: MMs01809596
Type: Neutral
Formula: C23H21N3O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1OC)C1=NN(C)C(=O)c2c1cccc2)c1ccc(cc1)C
InChI:   InChI=1/C23H21N3O4S/c1-15-8-11-17(12-9-15)31(28,29)25-20-14-16(10-13-21(20)30-3)22-18-6-4-5-7-19(18)23(27)26(2)24-22/h4-14,25H,1-3H3

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Potential Energy
Epot(MMFF94)=129.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.504 g/mol  logS: -6.0395  SlogP: 3.64242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.349043  Sterimol/B1: 2.37394  Sterimol/B2: 4.50411  Sterimol/B3: 6.21383
  Sterimol/B4: 10.1428  Sterimol/L: 14.463 
 
 Surface and Volume Properties
  Accessible surface: 677.302  Positive charged surface: 425.771  Negative charged surface: 251.531  Volume: 394.875
  Hydrophobic surface: 545.811  Hydrophilic surface: 131.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.