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IFLAB-ZINC02694961

 MMsINC code: MMs01994862
Type: Neutral
Formula: C24H23N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N3CCCCC3)ccc2nc1NC(=O)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C24H23N3O3S2/c28-23(15-18-9-6-8-17-7-2-3-10-20(17)18)26-24-25-21-12-11-19(16-22(21)31-24)32(29,30)27-13-4-1-5-14-27/h2-3,6-12,16H,1,4-5,13-15H2,(H,25,26,28)

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Potential Energy
Epot(MMFF94)=76.9454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.598 g/mol  logS: -7.24878  SlogP: 4.80527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644844  Sterimol/B1: 2.47664  Sterimol/B2: 3.00655  Sterimol/B3: 6.38747
  Sterimol/B4: 7.06299  Sterimol/L: 20.5854 
 
 Surface and Volume Properties
  Accessible surface: 731.219  Positive charged surface: 421.268  Negative charged surface: 301.109  Volume: 418.875
  Hydrophobic surface: 612.728  Hydrophilic surface: 118.491
 
 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.