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ASINEX-ZINC00258623

 MMsINC code: MMs00101270
Type: Neutral
Formula: C10H10N2O5S2
SMILES:   S1CCC(NS(=O)(=O)c2ccccc2[N+](=O)[O-])C1=O
InChI:   InChI=1/C10H10N2O5S2/c13-10-7(5-6-18-10)11-19(16,17)9-4-2-1-3-8(9)12(14)15/h1-4,7,11H,5-6H2/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6251 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: 0.297055  Sterimol/B1: 2.64712  Sterimol/B2: 3.56106  Sterimol/B3: 5.59168
  Sterimol/B4: 5.79981  Sterimol/L: 12.0386 
 
 Surface and Volume Properties
  Accessible surface: 438.479  Positive charged surface: 191.364  Negative charged surface: 247.115  Volume: 231
  Hydrophobic surface: 230.225  Hydrophilic surface: 208.254
 
 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.