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IBS-ZINC00937593

 MMsINC code: MMs01758359
Type: Neutral
Formula: C25H23N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N3CCCC3)ccc2nc1NC(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H23N3O3S2/c29-24(23(18-9-3-1-4-10-18)19-11-5-2-6-12-19)27-25-26-21-14-13-20(17-22(21)32-25)33(30,31)28-15-7-8-16-28/h1-6,9-14,17,23H,7-8,15-16H2,(H,26,27,29)

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Potential Energy
Epot(MMFF94)=97.9493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.609 g/mol  logS: -6.81159  SlogP: 4.8514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778278  Sterimol/B1: 2.45548  Sterimol/B2: 3.54441  Sterimol/B3: 5.33703
  Sterimol/B4: 9.01866  Sterimol/L: 19.0035 
 
 Surface and Volume Properties
  Accessible surface: 759.046  Positive charged surface: 429.165  Negative charged surface: 329.881  Volume: 432.375
  Hydrophobic surface: 645.001  Hydrophilic surface: 114.045
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.