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AURORAFEINCHEMIE-ZINC06740849

 MMsINC code: MMs00480631
Type: Ionized
Formula: C12H7N2O2S-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.266 g/mol  logS: -4.34264  SlogP: 1.6549  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.18297e-08  Sterimol/B1: 2.18444  Sterimol/B2: 2.18556  Sterimol/B3: 3.09164
  Sterimol/B4: 6.29525  Sterimol/L: 13.1288 
 
 Surface and Volume Properties
  Accessible surface: 424.004  Positive charged surface: 179.447  Negative charged surface: 244.556  Volume: 211.125
  Hydrophobic surface: 313.87  Hydrophilic surface: 110.134
 
 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:


MMs00480630
AURORAFEINCHEMIE-ZINC06740849