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IFLAB-ZINC05154852

 MMsINC code: MMs02076606
Type: Neutral
Formula: C14H14N2O3S
SMILES:   S(C(C(OC)=O)C)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C14H14N2O3S/c1-9(13(18)19-2)20-14-15-11(8-12(17)16-14)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,15,16,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=32.8241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.343 g/mol  logS: -4.51652  SlogP: 1.808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360092  Sterimol/B1: 2.32842  Sterimol/B2: 4.03395  Sterimol/B3: 5.00517
  Sterimol/B4: 6.37949  Sterimol/L: 14.7138 
 
 Surface and Volume Properties
  Accessible surface: 510.01  Positive charged surface: 293.173  Negative charged surface: 216.837  Volume: 265.375
  Hydrophobic surface: 342.381  Hydrophilic surface: 167.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.