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AURORAFEINCHEMIE-ZINC06740825

 MMsINC code: MMs00480594
Type: Neutral
Formula: C12H8N2O2S
SMILES:   s1cc(cc1)-c1[nH]c2cc(ccc2n1)C(O)=O
InChI:   InChI=1/C12H8N2O2S/c15-12(16)7-1-2-9-10(5-7)14-11(13-9)8-3-4-17-6-8/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)=32.7517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.274 g/mol  logS: -4.11339  SlogP: 2.9896  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.2573e-07  Sterimol/B1: 2.18391  Sterimol/B2: 2.18609  Sterimol/B3: 3.05834
  Sterimol/B4: 5.11528  Sterimol/L: 15.1504 
 
 Surface and Volume Properties
  Accessible surface: 433.09  Positive charged surface: 199.521  Negative charged surface: 233.569  Volume: 213.25
  Hydrophobic surface: 302.867  Hydrophilic surface: 130.223
 
 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


MMs00480595
AURORAFEINCHEMIE-ZINC06740825