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IBS-ZINC06760619

 MMsINC code: MMs01971203
Type: Neutral
Formula: C17H16N2O3S
SMILES:   s1c(nc(C)c1C(=O)NCc1occc1)-c1ccc(OC)cc1
InChI:   InChI=1/C17H16N2O3S/c1-11-15(16(20)18-10-14-4-3-9-22-14)23-17(19-11)12-5-7-13(21-2)8-6-12/h3-9H,10H2,1-2H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=56.2296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.392 g/mol  logS: -5.12246  SlogP: 3.91652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199633  Sterimol/B1: 2.12586  Sterimol/B2: 3.02947  Sterimol/B3: 3.47706
  Sterimol/B4: 9.27263  Sterimol/L: 17.3781 
 
 Surface and Volume Properties
  Accessible surface: 597.406  Positive charged surface: 350.344  Negative charged surface: 247.062  Volume: 303.75
  Hydrophobic surface: 515.438  Hydrophilic surface: 81.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.