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IFLAB-ZINC00152172

 MMsINC code: MMs01976659
Type: Neutral
Formula: C16H15N3O2S
SMILES:   S(CC(=O)c1ccc(cc1)CC)c1[nH]nc(n1)-c1occc1
InChI:   InChI=1/C16H15N3O2S/c1-2-11-5-7-12(8-6-11)13(20)10-22-16-17-15(18-19-16)14-4-3-9-21-14/h3-9H,2,10H2,1H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=62.4063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.381 g/mol  logS: -6.94802  SlogP: 3.60207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142283  Sterimol/B1: 2.04832  Sterimol/B2: 3.44553  Sterimol/B3: 3.73314
  Sterimol/B4: 7.05361  Sterimol/L: 17.0672 
 
 Surface and Volume Properties
  Accessible surface: 577.345  Positive charged surface: 315.954  Negative charged surface: 261.391  Volume: 290.75
  Hydrophobic surface: 390.527  Hydrophilic surface: 186.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.