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CHEMDIV-ZINC00114149

 MMsINC code: MMs00833507
Type: Neutral
Formula: C14H11N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)Nc1cc(ccc1C)C(O)=O
InChI:   InChI=1/C14H11N3O4S2/c1-8-5-6-9(14(18)19)7-11(8)17-23(20,21)12-4-2-3-10-13(12)16-22-15-10/h2-7,17H,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=70.0593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.391 g/mol  logS: -3.68634  SlogP: 2.49872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264291  Sterimol/B1: 2.35218  Sterimol/B2: 2.81604  Sterimol/B3: 5.53361
  Sterimol/B4: 7.68395  Sterimol/L: 12.8206 
 
 Surface and Volume Properties
  Accessible surface: 492.111  Positive charged surface: 262.631  Negative charged surface: 229.48  Volume: 277.625
  Hydrophobic surface: 256.012  Hydrophilic surface: 236.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00833508
CHEMDIV-ZINC00114149