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ASINEX-ZINC04559245

 MMsINC code: MMs00352187
Type: Neutral
Formula: C15H22N2O5S
SMILES:   S(=O)(=O)(NCCN1CCOCC1)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C15H22N2O5S/c1-2-22-15(18)13-3-5-14(6-4-13)23(19,20)16-7-8-17-9-11-21-12-10-17/h3-6,16H,2,7-12H2,1H3

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Potential Energy
Epot(MMFF94)=54.7722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.416 g/mol  logS: -2.12117  SlogP: 0.4738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709165  Sterimol/B1: 2.16385  Sterimol/B2: 3.83621  Sterimol/B3: 4.0741
  Sterimol/B4: 9.09227  Sterimol/L: 16.5581 
 
 Surface and Volume Properties
  Accessible surface: 607.923  Positive charged surface: 423.729  Negative charged surface: 184.194  Volume: 311.25
  Hydrophobic surface: 448.799  Hydrophilic surface: 159.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00352188
ASINEX-ZINC04559245