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CHEMBLOCK-ZINC00039069

 MMsINC code: MMs00487971
Type: Neutral
Formula: C14H12N2O2S
SMILES:   s1c2nc(cc(c2c(-n2cccc2)c1C(O)=O)C)C
InChI:   InChI=1/C14H12N2O2S/c1-8-7-9(2)15-13-10(8)11(12(19-13)14(17)18)16-5-3-4-6-16/h3-7H,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.328 g/mol  logS: -3.46239  SlogP: 3.40204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066826  Sterimol/B1: 2.25814  Sterimol/B2: 3.38498  Sterimol/B3: 3.56641
  Sterimol/B4: 7.74981  Sterimol/L: 12.4554 
 
 Surface and Volume Properties
  Accessible surface: 461.945  Positive charged surface: 248.753  Negative charged surface: 208.986  Volume: 246.375
  Hydrophobic surface: 342.609  Hydrophilic surface: 119.336
 
 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


MMs00487972
CHEMBLOCK-ZINC00039069