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ASINEX-ZINC00269789

 MMsINC code: MMs00104214
Type: Ionized
Formula: C13H8NO3S-
SMILES:   s1c2nc3cc(OC)ccc3cc2cc1C(=O)[O-]
InChI:   InChI=1/C13H9NO3S/c1-17-9-3-2-7-4-8-5-11(13(15)16)18-12(8)14-10(7)6-9/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)=52.5641 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: 0.00462364  Sterimol/B1: 2.38675  Sterimol/B2: 2.39049  Sterimol/B3: 3.60275
  Sterimol/B4: 4.51725  Sterimol/L: 15.6439 
 
 Surface and Volume Properties
  Accessible surface: 441.475  Positive charged surface: 213.75  Negative charged surface: 216.654  Volume: 222.125
  Hydrophobic surface: 313.483  Hydrophilic surface: 127.992
 
 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:


MMs00104213
ASINEX-ZINC00269789