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IFLAB-ZINC04291598

 MMsINC code: MMs02036452
Type: Ionized
Formula: C15H15N2O3S-
SMILES:   S\1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N(CC)/C/1=N/CC
InChI:   InChI=1/C15H16N2O3S/c1-3-16-15-17(4-2)13(18)12(21-15)9-10-5-7-11(8-6-10)14(19)20/h5-9H,3-4H2,1-2H3,(H,19,20)/p-1/b12-9-,16-15-

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Potential Energy
Epot(MMFF94)=22.9449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -3.96371  SlogP: 1.3622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960127  Sterimol/B1: 2.53826  Sterimol/B2: 3.21678  Sterimol/B3: 4.05578
  Sterimol/B4: 8.22774  Sterimol/L: 15.309 
 
 Surface and Volume Properties
  Accessible surface: 541.165  Positive charged surface: 319.036  Negative charged surface: 222.129  Volume: 283.875
  Hydrophobic surface: 348.12  Hydrophilic surface: 193.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02036451
IFLAB-ZINC04291598