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IFLAB-ZINC02677375

 MMsINC code: MMs01992982
Type: Ionized
Formula: C16H15N2O4S-
SMILES:   S1\C(=N/c2ccc(cc2)C(=O)C)\N(CC=C)C(=O)C1CC(=O)[O-]
InChI:   InChI=1/C16H16N2O4S/c1-3-8-18-15(22)13(9-14(20)21)23-16(18)17-12-6-4-11(5-7-12)10(2)19/h3-7,13H,1,8-9H2,2H3,(H,20,21)/p-1/b17-16-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=20.2422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.372 g/mol  logS: -4.10645  SlogP: 1.1467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10651  Sterimol/B1: 3.40034  Sterimol/B2: 4.2652  Sterimol/B3: 5.1818
  Sterimol/B4: 5.92701  Sterimol/L: 15.393 
 
 Surface and Volume Properties
  Accessible surface: 570.187  Positive charged surface: 298.227  Negative charged surface: 271.959  Volume: 299.625
  Hydrophobic surface: 323.405  Hydrophilic surface: 246.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs01992981
IFLAB-ZINC02677375