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CHEMBLOCK-ZINC00034281

 MMsINC code: MMs00486591
Type: Neutral
Formula: C17H15N3O3S
SMILES:   s1cnnc1NC(=O)c1ccc(cc1)COc1ccc(OC)cc1
InChI:   InChI=1/C17H15N3O3S/c1-22-14-6-8-15(9-7-14)23-10-12-2-4-13(5-3-12)16(21)19-17-20-18-11-24-17/h2-9,11H,10H2,1H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=91.0244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.391 g/mol  logS: -5.16174  SlogP: 3.6444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332841  Sterimol/B1: 2.43247  Sterimol/B2: 3.78826  Sterimol/B3: 3.82278
  Sterimol/B4: 4.41561  Sterimol/L: 22.1472 
 
 Surface and Volume Properties
  Accessible surface: 607.824  Positive charged surface: 348.737  Negative charged surface: 259.088  Volume: 310
  Hydrophobic surface: 459.781  Hydrophilic surface: 148.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.