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IBS-ZINC05190314

 MMsINC code: MMs01928544
Type: Neutral
Formula: C19H11NO4S
SMILES:   s1cccc1C(Oc1cc2O\C(=C\c3ccncc3)\C(=O)c2cc1)=O
InChI:   InChI=1/C19H11NO4S/c21-18-14-4-3-13(23-19(22)17-2-1-9-25-17)11-15(14)24-16(18)10-12-5-7-20-8-6-12/h1-11H/b16-10-

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Potential Energy
Epot(MMFF94)=106.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.366 g/mol  logS: -5.21108  SlogP: 3.9785  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0223961  Sterimol/B1: 2.93261  Sterimol/B2: 3.63397  Sterimol/B3: 4.23751
  Sterimol/B4: 6.93368  Sterimol/L: 18.3938 
 
 Surface and Volume Properties
  Accessible surface: 586.948  Positive charged surface: 306.524  Negative charged surface: 280.424  Volume: 308.75
  Hydrophobic surface: 490.778  Hydrophilic surface: 96.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.