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ASINEX-ZINC06680509

 MMsINC code: MMs00444309
Type: Neutral
Formula: C15H22N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCC1OCCC1
InChI:   InChI=1/C15H22N2O4S2/c18-15(16-10-12-5-4-8-21-12)14-9-13(11-22-14)23(19,20)17-6-2-1-3-7-17/h9,11-12H,1-8,10H2,(H,16,18)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=28.3336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.483 g/mol  logS: -2.70041  SlogP: 1.8315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379355  Sterimol/B1: 3.29419  Sterimol/B2: 4.25962  Sterimol/B3: 4.40112
  Sterimol/B4: 4.47622  Sterimol/L: 18.9889 
 
 Surface and Volume Properties
  Accessible surface: 595.056  Positive charged surface: 389.485  Negative charged surface: 205.571  Volume: 316.125
  Hydrophobic surface: 486.224  Hydrophilic surface: 108.832
 
 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.