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SPECS-ZINC00979165

 MMsINC code: MMs03934787
Type: Neutral
Formula: C18H16N2O4S
SMILES:   S\1\C(=C\c2oc(cc2)-c2ccc(cc2)C(OC)=O)\C(=O)N(C)/C/1=N/C
InChI:   InChI=1/C18H16N2O4S/c1-19-18-20(2)16(21)15(25-18)10-13-8-9-14(24-13)11-4-6-12(7-5-11)17(22)23-3/h4-10H,1-3H3/b15-10-,19-18-

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Potential Energy
Epot(MMFF94)=53.8273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.402 g/mol  logS: -5.60792  SlogP: 3.2651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00554408  Sterimol/B1: 2.37571  Sterimol/B2: 2.51072  Sterimol/B3: 2.53755
  Sterimol/B4: 9.68272  Sterimol/L: 18.8957 
 
 Surface and Volume Properties
  Accessible surface: 613.66  Positive charged surface: 416.342  Negative charged surface: 197.318  Volume: 326.25
  Hydrophobic surface: 497.795  Hydrophilic surface: 115.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.