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AURORAFEINCHEMIE-ZINC06740849

 MMsINC code: MMs00480630
Type: Neutral
Formula: C12H8N2O2S
SMILES:   s1cccc1-c1[nH]c2c(n1)cccc2C(O)=O
InChI:   InChI=1/C12H8N2O2S/c15-12(16)7-3-1-4-8-10(7)14-11(13-8)9-5-2-6-17-9/h1-6H,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.274 g/mol  logS: -4.08219  SlogP: 2.9896  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.11173e-07  Sterimol/B1: 2.18044  Sterimol/B2: 2.18956  Sterimol/B3: 2.92696
  Sterimol/B4: 6.36684  Sterimol/L: 13.2136 
 
 Surface and Volume Properties
  Accessible surface: 432.523  Positive charged surface: 215.926  Negative charged surface: 216.596  Volume: 213.125
  Hydrophobic surface: 313.947  Hydrophilic surface: 118.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00480631
AURORAFEINCHEMIE-ZINC06740849