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ASINEX-ZINC06681595

 MMsINC code: MMs00445059
Type: Neutral
Formula: C13H19N3O5S2
SMILES:   s1cc(S(=O)(=O)N2CCN(CC2)C(OCC)=O)cc1C(=O)NC
InChI:   InChI=1/C13H19N3O5S2/c1-3-21-13(18)15-4-6-16(7-5-15)23(19,20)10-8-11(22-9-10)12(17)14-2/h8-9H,3-7H2,1-2H3,(H,14,17)

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Potential Energy
Epot(MMFF94)=21.4989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.443 g/mol  logS: -1.87069  SlogP: 0.5705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059997  Sterimol/B1: 2.17196  Sterimol/B2: 3.49678  Sterimol/B3: 4.26271
  Sterimol/B4: 8.11015  Sterimol/L: 17.6937 
 
 Surface and Volume Properties
  Accessible surface: 593.561  Positive charged surface: 394.524  Negative charged surface: 199.037  Volume: 307.75
  Hydrophobic surface: 427.979  Hydrophilic surface: 165.582
 
 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.