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ASINEX-ZINC04012563

 MMsINC code: MMs00296248
Type: Neutral
Formula: C15H19N3O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc([N+](=O)[O-])c(N2CCCC2=O)cc1
InChI:   InChI=1/C15H19N3O5S/c19-15-5-4-10-17(15)13-7-6-12(11-14(13)18(20)21)24(22,23)16-8-2-1-3-9-16/h6-7,11H,1-5,8-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.399 g/mol  logS: -3.17145  SlogP: 1.8962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813843  Sterimol/B1: 2.47987  Sterimol/B2: 3.20824  Sterimol/B3: 5.11652
  Sterimol/B4: 6.49432  Sterimol/L: 16.2958 
 
 Surface and Volume Properties
  Accessible surface: 551.518  Positive charged surface: 334.202  Negative charged surface: 217.316  Volume: 302.625
  Hydrophobic surface: 400.762  Hydrophilic surface: 150.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.