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CHEMDIV-ZINC00188007

 MMsINC code: MMs00836969
Type: Ionized
Formula: C13H13N2O4S-
SMILES:   S1C(C[O-])(CO)C(=O)N=C1Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C13H13N2O4S/c1-8(18)9-3-2-4-10(5-9)14-12-15-11(19)13(6-16,7-17)20-12/h2-5,16H,6-7H2,1H3,(H,14,15,19)/q-1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=53.1596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.323 g/mol  logS: -3.24444  SlogP: 1.0921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645241  Sterimol/B1: 2.56331  Sterimol/B2: 4.16966  Sterimol/B3: 4.53117
  Sterimol/B4: 6.70359  Sterimol/L: 14.3326 
 
 Surface and Volume Properties
  Accessible surface: 494.195  Positive charged surface: 247.746  Negative charged surface: 246.449  Volume: 255.375
  Hydrophobic surface: 275.87  Hydrophilic surface: 218.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  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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Parent related molecule:


MMs00836968
CHEMDIV-ZINC00188007