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ASINEX-ZINC04016411

 MMsINC code: MMs00296637
Type: Neutral
Formula: C10H11N3O5S
SMILES:   S(=O)(=O)(N)c1cc([N+](=O)[O-])c(N2CCCC2=O)cc1
InChI:   InChI=1/C10H11N3O5S/c11-19(17,18)7-3-4-8(9(6-7)13(15)16)12-5-1-2-10(12)14/h3-4,6H,1-2,5H2,(H2,11,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.28 g/mol  logS: -2.73035  SlogP: 0.369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966228  Sterimol/B1: 2.42565  Sterimol/B2: 3.03695  Sterimol/B3: 4.3424
  Sterimol/B4: 6.56472  Sterimol/L: 13.3184 
 
 Surface and Volume Properties
  Accessible surface: 450.271  Positive charged surface: 228.463  Negative charged surface: 221.808  Volume: 223.5
  Hydrophobic surface: 222.13  Hydrophilic surface: 228.141
 
 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


MMs00296638
ASINEX-ZINC04016411