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CHEMBRIDGE-ZINC01157597

 MMsINC code: MMs00674772
Type: Neutral
Formula: C15H13NO6S
SMILES:   S1\C(=C\c2cc3OCOc3cc2)\C(=O)N(CC(OCC)=O)C1=O
InChI:   InChI=1/C15H13NO6S/c1-2-20-13(17)7-16-14(18)12(23-15(16)19)6-9-3-4-10-11(5-9)22-8-21-10/h3-6H,2,7-8H2,1H3/b12-6-

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Potential Energy
Epot(MMFF94)=62.6344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.336 g/mol  logS: -3.67515  SlogP: 2.0147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0306934  Sterimol/B1: 2.75475  Sterimol/B2: 4.03458  Sterimol/B3: 4.30354
  Sterimol/B4: 4.78238  Sterimol/L: 18.2774 
 
 Surface and Volume Properties
  Accessible surface: 555.338  Positive charged surface: 329.121  Negative charged surface: 226.217  Volume: 282.75
  Hydrophobic surface: 327.04  Hydrophilic surface: 228.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.