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AURORAFEINCHEMIE-ZINC06740825

 MMsINC code: MMs00480595
Type: Ionized
Formula: C12H7N2O2S-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.266 g/mol  logS: -4.37384  SlogP: 1.6549  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.35484e-08  Sterimol/B1: 2.18476  Sterimol/B2: 2.18524  Sterimol/B3: 3.08417
  Sterimol/B4: 5.11853  Sterimol/L: 14.7643 
 
 Surface and Volume Properties
  Accessible surface: 426.065  Positive charged surface: 166.594  Negative charged surface: 259.471  Volume: 211.125
  Hydrophobic surface: 301.226  Hydrophilic surface: 124.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00480594
AURORAFEINCHEMIE-ZINC06740825