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OTAVA-ZINC01922659

 MMsINC code: MMs02567522
Type: Neutral
Formula: C22H26N6O4S2
SMILES:   S(CCc1ccccc1)c1nnc(n1CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N
InChI:   InChI=1/C22H26N6O4S2/c23-21-25-26-22(33-15-10-17-4-2-1-3-5-17)28(21)16-20(29)24-18-6-8-19(9-7-18)34(30,31)27-11-13-32-14-12-27/h1-9H,10-16H2,(H2,23,25)(H,24,29)

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Potential Energy
Epot(MMFF94)=89.2642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.62 g/mol  logS: -5.85399  SlogP: 2.12107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490886  Sterimol/B1: 2.69724  Sterimol/B2: 3.06  Sterimol/B3: 5.29324
  Sterimol/B4: 9.59056  Sterimol/L: 22.9352 
 
 Surface and Volume Properties
  Accessible surface: 808.705  Positive charged surface: 502.518  Negative charged surface: 306.187  Volume: 446.125
  Hydrophobic surface: 563.291  Hydrophilic surface: 245.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.