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ASINEX-ZINC01367789

 MMsINC code: MMs00249678
Type: Neutral
Formula: C24H26N2O4S2
SMILES:   S(=O)(=O)(N1CC(CCC1)c1ccccc1)c1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChI:   InChI=1/C24H26N2O4S2/c27-31(28,25-18-20-8-3-1-4-9-20)23-13-15-24(16-14-23)32(29,30)26-17-7-12-22(19-26)21-10-5-2-6-11-21/h1-6,8-11,13-16,22,25H,7,12,17-19H2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.614 g/mol  logS: -5.16063  SlogP: 3.9998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603291  Sterimol/B1: 3.90377  Sterimol/B2: 5.20949  Sterimol/B3: 5.39744
  Sterimol/B4: 5.61966  Sterimol/L: 21.3507 
 
 Surface and Volume Properties
  Accessible surface: 738.049  Positive charged surface: 398.132  Negative charged surface: 339.917  Volume: 428.25
  Hydrophobic surface: 597.994  Hydrophilic surface: 140.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.