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CHEMBRIDGE-ZINC04948281

 MMsINC code: MMs00812698
Type: Ionized
Formula: C16H10NO2S2-
SMILES:   s1c(ccc1\C=N\c1ccc(cc1)C(=O)[O-])-c1sccc1
InChI:   InChI=1/C16H11NO2S2/c18-16(19)11-3-5-12(6-4-11)17-10-13-7-8-15(21-13)14-2-1-9-20-14/h1-10H,(H,18,19)/p-1/b17-10+

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Potential Energy
Epot(MMFF94)=44.5855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -5.36387  SlogP: 3.5907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395721  Sterimol/B1: 2.45936  Sterimol/B2: 3.63382  Sterimol/B3: 3.64319
  Sterimol/B4: 6.15002  Sterimol/L: 18.9377 
 
 Surface and Volume Properties
  Accessible surface: 545.731  Positive charged surface: 229.482  Negative charged surface: 316.249  Volume: 279.125
  Hydrophobic surface: 439.117  Hydrophilic surface: 106.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00812697
CHEMBRIDGE-ZINC04948281