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ASINEX-ZINC06680860

 MMsINC code: MMs00444562
Type: Neutral
Formula: C13H20N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(CC)C
InChI:   InChI=1/C13H20N2O4S2/c1-3-10(2)14-13(16)12-8-11(9-20-12)21(17,18)15-4-6-19-7-5-15/h8-10H,3-7H2,1-2H3,(H,14,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=36.8481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.445 g/mol  logS: -2.39891  SlogP: 1.2973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547615  Sterimol/B1: 3.09393  Sterimol/B2: 3.59269  Sterimol/B3: 4.04538
  Sterimol/B4: 5.51115  Sterimol/L: 16.1185 
 
 Surface and Volume Properties
  Accessible surface: 556.807  Positive charged surface: 349.228  Negative charged surface: 207.579  Volume: 294.25
  Hydrophobic surface: 410.514  Hydrophilic surface: 146.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.