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PUBCHEM-ZINC06203104

 MMsINC code: MMs03610684
Type: Neutral
Formula: C17H14N2O4S
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2C)C(OC)=O)\C(=O)N=C1N
InChI:   InChI=1/C17H14N2O4S/c1-9-7-10(16(21)22-2)3-5-12(9)13-6-4-11(23-13)8-14-15(20)19-17(18)24-14/h3-8H,1-2H3,(H2,18,19,20)/b14-8+

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Potential Energy
Epot(MMFF94)=80.2182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.375 g/mol  logS: -6.29382  SlogP: 2.97062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559389  Sterimol/B1: 2.41148  Sterimol/B2: 4.69346  Sterimol/B3: 4.91874
  Sterimol/B4: 6.11549  Sterimol/L: 17.7986 
 
 Surface and Volume Properties
  Accessible surface: 574.346  Positive charged surface: 355.042  Negative charged surface: 219.304  Volume: 303.875
  Hydrophobic surface: 367.828  Hydrophilic surface: 206.518
 
 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.