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ASINEX-ZINC03884843

 MMsINC code: MMs00291861
Type: Neutral
Formula: C13H17NO6S2
SMILES:   S(=O)(=O)(NC(CCSC)C(O)=O)c1cc2OCCOc2cc1
InChI:   InChI=1/C13H17NO6S2/c1-21-7-4-10(13(15)16)14-22(17,18)9-2-3-11-12(8-9)20-6-5-19-11/h2-3,8,10,14H,4-7H2,1H3,(H,15,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=38.5334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.412 g/mol  logS: -2.66195  SlogP: 0.9424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841803  Sterimol/B1: 2.75048  Sterimol/B2: 3.78822  Sterimol/B3: 4.7971
  Sterimol/B4: 5.3021  Sterimol/L: 17.3011 
 
 Surface and Volume Properties
  Accessible surface: 546.867  Positive charged surface: 336.171  Negative charged surface: 210.696  Volume: 287.5
  Hydrophobic surface: 347.193  Hydrophilic surface: 199.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00291862
ASINEX-ZINC03884843