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ASINEX-ZINC02351618

 MMsINC code: MMs00269913
Type: Neutral
Formula: C8H19N3O4S
SMILES:   S(O)(=O)(=O)N(CC(O)CN1CCNCC1)C
InChI:   InChI=1/C8H19N3O4S/c1-10(16(13,14)15)6-8(12)7-11-4-2-9-3-5-11/h8-9,12H,2-7H2,1H3,(H,13,14,15)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=24.9017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.323 g/mol  logS: 1.00491  SlogP: -2.5786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934087  Sterimol/B1: 2.21533  Sterimol/B2: 2.8179  Sterimol/B3: 4.07376
  Sterimol/B4: 5.36852  Sterimol/L: 13.6406 
 
 Surface and Volume Properties
  Accessible surface: 454.835  Positive charged surface: 360.377  Negative charged surface: 94.4582  Volume: 220.375
  Hydrophobic surface: 286.12  Hydrophilic surface: 168.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.