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ENAMINE-ZINC04865493

 MMsINC code: MMs01559979
Type: Neutral
Formula: C15H13NO7S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(O)c(cc1)C(OC1CCOC1=O)=O
InChI:   InChI=1/C15H13NO7S2/c17-11-8-9(16-25(20,21)13-2-1-7-24-13)3-4-10(11)14(18)23-12-5-6-22-15(12)19/h1-4,7-8,12,16-17H,5-6H2/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=75.9863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.401 g/mol  logS: -3.79029  SlogP: 1.7268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986437  Sterimol/B1: 2.97015  Sterimol/B2: 3.19967  Sterimol/B3: 5.69317
  Sterimol/B4: 6.14756  Sterimol/L: 16.1083 
 
 Surface and Volume Properties
  Accessible surface: 575.917  Positive charged surface: 305.719  Negative charged surface: 270.198  Volume: 305.125
  Hydrophobic surface: 361.038  Hydrophilic surface: 214.879
 
 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.