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PUBCHEM-ZINC05600134

 MMsINC code: MMs03320229
Type: Neutral
Formula: C18H14N2O3S
SMILES:   S1\C(=C/c2ccc(OC(=O)c3ccc(cc3)C)cc2)\C(=O)N=C1N
InChI:   InChI=1/C18H14N2O3S/c1-11-2-6-13(7-3-11)17(22)23-14-8-4-12(5-9-14)10-15-16(21)20-18(19)24-15/h2-10H,1H3,(H2,19,20,21)/b15-10-

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Potential Energy
Epot(MMFF94)=94.1965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.387 g/mol  logS: -5.8794  SlogP: 3.14322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234321  Sterimol/B1: 3.12475  Sterimol/B2: 3.13055  Sterimol/B3: 3.87247
  Sterimol/B4: 5.46891  Sterimol/L: 19.2292 
 
 Surface and Volume Properties
  Accessible surface: 595.97  Positive charged surface: 320.971  Negative charged surface: 274.998  Volume: 307.25
  Hydrophobic surface: 383.084  Hydrophilic surface: 212.886
 
 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.