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MAYBRIDGE-ZINC00156506

 MMsINC code: MMs02143153
Type: Neutral
Formula: C17H15N3O3S
SMILES:   S(CC(=O)c1ccc(OC)cc1)C1=NNC(=O)N1c1ccccc1
InChI:   InChI=1/C17H15N3O3S/c1-23-14-9-7-12(8-10-14)15(21)11-24-17-19-18-16(22)20(17)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=102.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.391 g/mol  logS: -5.26251  SlogP: 3.1119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261742  Sterimol/B1: 3.45044  Sterimol/B2: 3.4651  Sterimol/B3: 4.62922
  Sterimol/B4: 5.42422  Sterimol/L: 18.566 
 
 Surface and Volume Properties
  Accessible surface: 592.607  Positive charged surface: 341.496  Negative charged surface: 251.111  Volume: 309.125
  Hydrophobic surface: 417.526  Hydrophilic surface: 175.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.