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ASINEX-ZINC02843224

 MMsINC code: MMs00279141
Type: Neutral
Formula: C14H20N2O6S2
SMILES:   S(=O)(=O)(N1CC(CCC1)C(OCC)=O)c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C14H20N2O6S2/c1-2-22-14(17)11-4-3-9-16(10-11)24(20,21)13-7-5-12(6-8-13)23(15,18)19/h5-8,11H,2-4,9-10H2,1H3,(H2,15,18,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=3.34945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.454 g/mol  logS: -2.56929  SlogP: 0.2978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488257  Sterimol/B1: 3.05227  Sterimol/B2: 3.73146  Sterimol/B3: 4.55889
  Sterimol/B4: 6.34236  Sterimol/L: 18.7854 
 
 Surface and Volume Properties
  Accessible surface: 593.849  Positive charged surface: 351.644  Negative charged surface: 242.205  Volume: 312.5
  Hydrophobic surface: 355.198  Hydrophilic surface: 238.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00279142
ASINEX-ZINC02843224