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PUBCHEM-ZINC00094014

 MMsINC code: MMs02632355
Type: Neutral
Formula: C13H12N2O3S
SMILES:   S=C1N\C(=C\c2ccc(cc2)C(OC)=O)\C(=O)N1C
InChI:   InChI=1/C13H12N2O3S/c1-15-11(16)10(14-13(15)19)7-8-3-5-9(6-4-8)12(17)18-2/h3-7H,1-2H3,(H,14,19)/b10-7-

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Potential Energy
Epot(MMFF94)=62.4436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.316 g/mol  logS: -3.99045  SlogP: 1.1606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137188  Sterimol/B1: 2.65455  Sterimol/B2: 3.04363  Sterimol/B3: 4.66969
  Sterimol/B4: 4.75767  Sterimol/L: 16.4775 
 
 Surface and Volume Properties
  Accessible surface: 498.898  Positive charged surface: 302.092  Negative charged surface: 196.806  Volume: 245.25
  Hydrophobic surface: 327.577  Hydrophilic surface: 171.321
 
 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.