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ASINEX-ZINC04697498

 MMsINC code: MMs00361001
Type: Neutral
Formula: C13H29N3O6S
SMILES:   S(O)(=O)(=O)N(CC(O)CN(CC(O)CN1CCOCC1)C)CC
InChI:   InChI=1/C13H29N3O6S/c1-3-16(23(19,20)21)11-13(18)9-14(2)8-12(17)10-15-4-6-22-7-5-15/h12-13,17-18H,3-11H2,1-2H3,(H,19,20,21)/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=63.2393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.456 g/mol  logS: 0.60665  SlogP: -2.4688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615516  Sterimol/B1: 2.30489  Sterimol/B2: 4.6002  Sterimol/B3: 5.22793
  Sterimol/B4: 5.86405  Sterimol/L: 17.3809 
 
 Surface and Volume Properties
  Accessible surface: 605.844  Positive charged surface: 467.553  Negative charged surface: 138.291  Volume: 325.875
  Hydrophobic surface: 408.766  Hydrophilic surface: 197.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules


MMs00361002
ASINEX-ZINC04697498