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ASINEX-ZINC00258616

 MMsINC code: MMs00101267
Type: Neutral
Formula: C10H10N2O5S2
SMILES:   S1CCC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1=O
InChI:   InChI=1/C10H10N2O5S2/c13-10-9(5-6-18-10)11-19(16,17)8-3-1-7(2-4-8)12(14)15/h1-4,9,11H,5-6H2/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.331 g/mol  logS: -3.74289  SlogP: 0.9052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159087  Sterimol/B1: 2.35319  Sterimol/B2: 4.49752  Sterimol/B3: 4.59795
  Sterimol/B4: 4.68244  Sterimol/L: 13.6864 
 
 Surface and Volume Properties
  Accessible surface: 462.254  Positive charged surface: 191.65  Negative charged surface: 270.604  Volume: 231.125
  Hydrophobic surface: 218.103  Hydrophilic surface: 244.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.