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ASINEX-ZINC04570183

MMsINC code: MMs00352873

Type: Neutral
Formula: C15H22N2O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(OCC(=O)NCCC)cc1
InChI:   InChI=1/C15H22N2O4S/c1-2-9-16-15(18)12-21-13-5-7-14(8-6-13)22(19,20)17-10-3-4-11-17/h5-8H,2-4,9-12H2,1H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.9427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.417 g/mol  logS: -2.60275  SlogP: 1.3761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475331  Sterimol/B1: 3.50075  Sterimol/B2: 3.77901  Sterimol/B3: 4.80271
  Sterimol/B4: 5.01233  Sterimol/L: 19.0533 
 
 Surface and Volume Properties
  Accessible surface: 596.75  Positive charged surface: 405.775  Negative charged surface: 190.976  Volume: 305.125
  Hydrophobic surface: 454.868  Hydrophilic surface: 141.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1

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Ions/Tautomers related molecules: no related molecules available.