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IBS-ZINC05070917

 MMsINC code: MMs01921153
Type: Neutral
Formula: C19H17N3O3S
SMILES:   S(\C(=C/c1ccccc1OCc1ccccc1)\C(O)=O)c1[nH]nc(n1)C
InChI:   InChI=1/C19H17N3O3S/c1-13-20-19(22-21-13)26-17(18(23)24)11-15-9-5-6-10-16(15)25-12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,23,24)(H,20,21,22)/b17-11+

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Potential Energy
Epot(MMFF94)=107.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.429 g/mol  logS: -5.7522  SlogP: 4.17632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721558  Sterimol/B1: 2.96051  Sterimol/B2: 5.16022  Sterimol/B3: 5.34606
  Sterimol/B4: 6.36309  Sterimol/L: 17.4571 
 
 Surface and Volume Properties
  Accessible surface: 628.521  Positive charged surface: 367.728  Negative charged surface: 260.794  Volume: 336.125
  Hydrophobic surface: 478.841  Hydrophilic surface: 149.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01921154
IBS-ZINC05070917