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ASINEX-ZINC00236851

 MMsINC code: MMs00095999
Type: Neutral
Formula: C13H9NO5S
SMILES:   s1cccc1C(OCC(=O)c1cc([N+](=O)[O-])ccc1)=O
InChI:   InChI=1/C13H9NO5S/c15-11(8-19-13(16)12-5-2-6-20-12)9-3-1-4-10(7-9)14(17)18/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.283 g/mol  logS: -4.46276  SlogP: 2.696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00296342  Sterimol/B1: 2.37434  Sterimol/B2: 2.37476  Sterimol/B3: 2.5374
  Sterimol/B4: 6.29047  Sterimol/L: 17.4182 
 
 Surface and Volume Properties
  Accessible surface: 497.584  Positive charged surface: 192.435  Negative charged surface: 305.149  Volume: 243
  Hydrophobic surface: 339.81  Hydrophilic surface: 157.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.