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ENAMINE-ZINC03381296

 MMsINC code: MMs01407109
Type: Neutral
Formula: C14H12N2O6S2
SMILES:   s1c(ccc1C(OCC(=O)N)=O)-c1sc(cc1)C(OCC(=O)N)=O
InChI:   InChI=1/C14H12N2O6S2/c15-11(17)5-21-13(19)9-3-1-7(23-9)8-2-4-10(24-8)14(20)22-6-12(16)18/h1-4H,5-6H2,(H2,15,17)(H2,16,18)

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Potential Energy
Epot(MMFF94)=56.4571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.39 g/mol  logS: -4.68278  SlogP: 0.7608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00266529  Sterimol/B1: 2.37226  Sterimol/B2: 2.37839  Sterimol/B3: 2.91354
  Sterimol/B4: 6.28873  Sterimol/L: 21.4766 
 
 Surface and Volume Properties
  Accessible surface: 609.329  Positive charged surface: 322.708  Negative charged surface: 286.621  Volume: 297.625
  Hydrophobic surface: 299.341  Hydrophilic surface: 309.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.