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NIH-ZINC04077824

 MMsINC code: MMs02530337
Type: Neutral
Formula: C22H24N4O5S2
SMILES:   s1c2c(CCC2)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N2CCN(CC2)C(OCC)=O)c
c1
InChI:   InChI=1/C22H24N4O5S2/c1-2-31-22(28)25-10-12-26(13-11-25)33(29,30)16-8-6-15(7-9-16)20(27)24-21-18(14-23)17-4-3-5-19(17)32-21/h6-9H,2-5,10-13H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=100.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.589 g/mol  logS: -4.77741  SlogP: 2.82352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556875  Sterimol/B1: 2.27106  Sterimol/B2: 4.06075  Sterimol/B3: 5.57978
  Sterimol/B4: 8.78096  Sterimol/L: 22.7874 
 
 Surface and Volume Properties
  Accessible surface: 770.801  Positive charged surface: 495.952  Negative charged surface: 274.849  Volume: 428.125
  Hydrophobic surface: 556.54  Hydrophilic surface: 214.261
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.