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CHEMBRIDGE-ZINC04948336

 MMsINC code: MMs00812722
Type: Neutral
Formula: C16H11NO2S2
SMILES:   s1c(ccc1\C=N/c1ccccc1C(O)=O)-c1sccc1
InChI:   InChI=1/C16H11NO2S2/c18-16(19)12-4-1-2-5-13(12)17-10-11-7-8-15(21-11)14-6-3-9-20-14/h1-10H,(H,18,19)/b17-10-

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Potential Energy
Epot(MMFF94)=105.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -5.10342  SlogP: 4.9254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176714  Sterimol/B1: 2.48135  Sterimol/B2: 3.15365  Sterimol/B3: 5.68976
  Sterimol/B4: 7.74796  Sterimol/L: 13.4638 
 
 Surface and Volume Properties
  Accessible surface: 504.184  Positive charged surface: 264.385  Negative charged surface: 239.798  Volume: 275.625
  Hydrophobic surface: 391.466  Hydrophilic surface: 112.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00812723
CHEMBRIDGE-ZINC04948336