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CHEMBLOCK-ZINC01057535

 MMsINC code: MMs00511415
Type: Neutral
Formula: C8H10N6O2S
SMILES:   S=C1NN=C(N1C)Cn1c(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C8H10N6O2S/c1-5-9-3-7(14(15)16)13(5)4-6-10-11-8(17)12(6)2/h3H,4H2,1-2H3,(H,11,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.274 g/mol  logS: -2.68092  SlogP: 0.49952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246965  Sterimol/B1: 2.1281  Sterimol/B2: 3.48945  Sterimol/B3: 4.45425
  Sterimol/B4: 7.73573  Sterimol/L: 12.5616 
 
 Surface and Volume Properties
  Accessible surface: 436.426  Positive charged surface: 236.284  Negative charged surface: 200.142  Volume: 211
  Hydrophobic surface: 220.739  Hydrophilic surface: 215.687
 
 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: no related molecules available.