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ENAMINE-ZINC03242808

 MMsINC code: MMs01325871
Type: Neutral
Formula: C15H12O4S2
SMILES:   s1cccc1/C(=C/c1sccc1)/C(OC1CCOC1=O)=O
InChI:   InChI=1/C15H12O4S2/c16-14(19-12-5-6-18-15(12)17)11(13-4-2-8-21-13)9-10-3-1-7-20-10/h1-4,7-9,12H,5-6H2/b11-9-/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=89.4588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.389 g/mol  logS: -4.42204  SlogP: 3.2089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989987  Sterimol/B1: 3.26203  Sterimol/B2: 3.48439  Sterimol/B3: 3.7171
  Sterimol/B4: 8.46099  Sterimol/L: 13.5291 
 
 Surface and Volume Properties
  Accessible surface: 531.845  Positive charged surface: 274.118  Negative charged surface: 257.728  Volume: 275.5
  Hydrophobic surface: 460.158  Hydrophilic surface: 71.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.