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ASINEX-ZINC01335142

 MMsINC code: MMs00238383
Type: Neutral
Formula: C23H28N4O4S2
SMILES:   S(=O)(=O)(N1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C)c1cc(S(=O)(=O)N2CC
CC2)ccc1
InChI:   InChI=1/C23H28N4O4S2/c1-17-7-8-21-22(15-17)25-23(24-21)18-9-13-27(14-10-18)33(30,31)20-6-4-5-19(16-20)32(28,29)26-11-2-3-12-26/h4-8,15-16,18H,2-3,9-14H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.633 g/mol  logS: -4.74613  SlogP: 3.22412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882873  Sterimol/B1: 2.2687  Sterimol/B2: 3.42034  Sterimol/B3: 5.92033
  Sterimol/B4: 8.66516  Sterimol/L: 20.1688 
 
 Surface and Volume Properties
  Accessible surface: 749.341  Positive charged surface: 465.401  Negative charged surface: 283.939  Volume: 433
  Hydrophobic surface: 597.739  Hydrophilic surface: 151.602
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.