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ASINEX-ZINC01368321

 MMsINC code: MMs00249933
Type: Neutral
Formula: C22H30N2O4S2
SMILES:   S(=O)(=O)(N1C(CCCC1C)C)c1ccc(S(=O)(=O)N(Cc2ccccc2)CC)cc1
InChI:   InChI=1/C22H30N2O4S2/c1-4-23(17-20-11-6-5-7-12-20)29(25,26)21-13-15-22(16-14-21)30(27,28)24-18(2)9-8-10-19(24)3/h5-7,11-16,18-19H,4,8-10,17H2,1-3H3/t18-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.624 g/mol  logS: -4.71568  SlogP: 4.1154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490279  Sterimol/B1: 2.54327  Sterimol/B2: 3.17039  Sterimol/B3: 5.11351
  Sterimol/B4: 7.60984  Sterimol/L: 19.7999 
 
 Surface and Volume Properties
  Accessible surface: 672.646  Positive charged surface: 402.89  Negative charged surface: 269.757  Volume: 414.375
  Hydrophobic surface: 529.858  Hydrophilic surface: 142.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.