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ASINEX-ZINC00614972

 MMsINC code: MMs00141128
Type: Neutral
Formula: C12H18N2O5S2
SMILES:   S(=O)(=O)(NCC1OCCC1)c1ccc(NS(=O)(=O)C)cc1
InChI:   InChI=1/C12H18N2O5S2/c1-20(15,16)14-10-4-6-12(7-5-10)21(17,18)13-9-11-3-2-8-19-11/h4-7,11,13-14H,2-3,8-9H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=20.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.417 g/mol  logS: -1.75586  SlogP: 0.5154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534456  Sterimol/B1: 3.47686  Sterimol/B2: 3.82865  Sterimol/B3: 4.35086
  Sterimol/B4: 4.72386  Sterimol/L: 16.5911 
 
 Surface and Volume Properties
  Accessible surface: 544.49  Positive charged surface: 325.372  Negative charged surface: 219.118  Volume: 278.375
  Hydrophobic surface: 359.069  Hydrophilic surface: 185.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.