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ASINEX-ZINC04158823

 MMsINC code: MMs00311640
Type: Neutral
Formula: C10H13N3O5S
SMILES:   S(=O)(=O)(N)c1cc([N+](=O)[O-])c(N2CCOCC2)cc1
InChI:   InChI=1/C10H13N3O5S/c11-19(16,17)8-1-2-9(10(7-8)13(14)15)12-3-5-18-6-4-12/h1-2,7H,3-6H2,(H2,11,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.296 g/mol  logS: -2.62061  SlogP: 0.0788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12513  Sterimol/B1: 2.44964  Sterimol/B2: 3.06702  Sterimol/B3: 4.07776
  Sterimol/B4: 6.61024  Sterimol/L: 13.1172 
 
 Surface and Volume Properties
  Accessible surface: 454.122  Positive charged surface: 269.139  Negative charged surface: 184.983  Volume: 229.375
  Hydrophobic surface: 234.345  Hydrophilic surface: 219.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00311641
ASINEX-ZINC04158823