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CHEMBLOCK-ZINC04343594

 MMsINC code: MMs00548173
Type: Neutral
Formula: C8H8N2O5S
SMILES:   S(CCO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChI:   InChI=1/C8H8N2O5S/c11-1-2-16-8-4-6(9(12)13)3-7(5-8)10(14)15/h3-5,11H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.227 g/mol  logS: -3.7842  SlogP: 1.5874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141638  Sterimol/B1: 2.37412  Sterimol/B2: 2.37664  Sterimol/B3: 4.7315
  Sterimol/B4: 5.22301  Sterimol/L: 13.8425 
 
 Surface and Volume Properties
  Accessible surface: 421.444  Positive charged surface: 171.257  Negative charged surface: 250.187  Volume: 190
  Hydrophobic surface: 168.492  Hydrophilic surface: 252.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.