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ASINEX-ZINC00469436

 MMsINC code: MMs00136255
Type: Ionized
Formula: C13H8NO3S-
SMILES:   s1c2nc3c(cc(OC)cc3)cc2cc1C(=O)[O-]
InChI:   InChI=1/C13H9NO3S/c1-17-9-2-3-10-7(5-9)4-8-6-11(13(15)16)18-12(8)14-10/h2-6H,1H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.277 g/mol  logS: -4.6715  SlogP: 1.8216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00464205  Sterimol/B1: 2.38722  Sterimol/B2: 2.39021  Sterimol/B3: 3.28766
  Sterimol/B4: 4.68558  Sterimol/L: 15.7164 
 
 Surface and Volume Properties
  Accessible surface: 447.608  Positive charged surface: 215.502  Negative charged surface: 219.62  Volume: 224.25
  Hydrophobic surface: 316.878  Hydrophilic surface: 130.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00136254
ASINEX-ZINC00469436