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ASINEX-ZINC00882409

 MMsINC code: MMs00206533
Type: Neutral
Formula: C19H22N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCC1OCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H22N2O4S/c22-19(20-14-17-10-7-13-25-17)15-21(16-8-3-1-4-9-16)26(23,24)18-11-5-2-6-12-18/h1-6,8-9,11-12,17H,7,10,13-15H2,(H,20,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -3.98989  SlogP: 2.1771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684631  Sterimol/B1: 2.45405  Sterimol/B2: 3.44912  Sterimol/B3: 4.6854
  Sterimol/B4: 10.3447  Sterimol/L: 17.2171 
 
 Surface and Volume Properties
  Accessible surface: 636.572  Positive charged surface: 402.623  Negative charged surface: 233.949  Volume: 348.375
  Hydrophobic surface: 544.823  Hydrophilic surface: 91.749
 
 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.