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IBS-ZINC01263735

 MMsINC code: MMs01765036
Type: Neutral
Formula: C23H20N2O4S
SMILES:   s1cccc1C(=O)N(Cc1cc2cc(OC)ccc2nc1O)c1ccc(OC)cc1
InChI:   InChI=1/C23H20N2O4S/c1-28-18-7-5-17(6-8-18)25(23(27)21-4-3-11-30-21)14-16-12-15-13-19(29-2)9-10-20(15)24-22(16)26/h3-13H,14H2,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=148.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.489 g/mol  logS: -5.46206  SlogP: 5.1325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840063  Sterimol/B1: 2.18004  Sterimol/B2: 3.49974  Sterimol/B3: 4.8995
  Sterimol/B4: 9.46669  Sterimol/L: 18.7251 
 
 Surface and Volume Properties
  Accessible surface: 659.404  Positive charged surface: 425.453  Negative charged surface: 227.719  Volume: 383.5
  Hydrophobic surface: 554.036  Hydrophilic surface: 105.368
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.