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PUBCHEM-ZINC05602712

 MMsINC code: MMs03321241
Type: Neutral
Formula: C18H14N2O3S
SMILES:   S1\C(=C/c2ccc(OC(=O)c3cc(ccc3)C)cc2)\C(=O)N=C1N
InChI:   InChI=1/C18H14N2O3S/c1-11-3-2-4-13(9-11)17(22)23-14-7-5-12(6-8-14)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)=94.1901 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: 0.0354057  Sterimol/B1: 2.39842  Sterimol/B2: 3.78258  Sterimol/B3: 4.68557
  Sterimol/B4: 5.1348  Sterimol/L: 18.7594 
 
 Surface and Volume Properties
  Accessible surface: 591.648  Positive charged surface: 320.937  Negative charged surface: 270.711  Volume: 308.75
  Hydrophobic surface: 379.737  Hydrophilic surface: 211.911
 
 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.