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ASINEX-ZINC01363360

 MMsINC code: MMs00247537
Type: Neutral
Formula: C22H24N4O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)c1onc(n1)-c1ccc(cc1)C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C22H24N4O4S/c1-15-5-7-17(8-6-15)21-24-22(30-25-21)18-4-3-13-26(14-18)31(28,29)20-11-9-19(10-12-20)23-16(2)27/h5-12,18H,3-4,13-14H2,1-2H3,(H,23,27)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=85.2168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.524 g/mol  logS: -6.03697  SlogP: 3.57172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594262  Sterimol/B1: 3.96792  Sterimol/B2: 4.78719  Sterimol/B3: 4.79947
  Sterimol/B4: 8.97291  Sterimol/L: 17.6644 
 
 Surface and Volume Properties
  Accessible surface: 716.767  Positive charged surface: 417.451  Negative charged surface: 299.315  Volume: 401.625
  Hydrophobic surface: 563.289  Hydrophilic surface: 153.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.