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CHEMSTAR-ZINC04502907

 MMsINC code: MMs01112709
Type: Ionized
Formula: C17H16N3O5S-
SMILES:   S(=O)(=O)(N(CC(=O)N\N=C\c1ccccc1C(=O)[O-])c1ccccc1)C
InChI:   InChI=1/C17H17N3O5S/c1-26(24,25)20(14-8-3-2-4-9-14)12-16(21)19-18-11-13-7-5-6-10-15(13)17(22)23/h2-11H,12H2,1H3,(H,19,21)(H,22,23)/p-1/b18-11+

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Potential Energy
Epot(MMFF94)=74.6385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.397 g/mol  logS: -3.708  SlogP: -0.0336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660267  Sterimol/B1: 2.23282  Sterimol/B2: 3.48377  Sterimol/B3: 5.04502
  Sterimol/B4: 7.85364  Sterimol/L: 17.0581 
 
 Surface and Volume Properties
  Accessible surface: 623.554  Positive charged surface: 305.113  Negative charged surface: 318.441  Volume: 327.25
  Hydrophobic surface: 408.366  Hydrophilic surface: 215.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01112708
CHEMSTAR-ZINC04502907