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ENAMINE-ZINC05446387

 MMsINC code: MMs01614540
Type: Neutral
Formula: C11H7N5O2S2
SMILES:   s1c2c(nc1Sc1nc(ncc1[N+](=O)[O-])N)cccc2
InChI:   InChI=1/C11H7N5O2S2/c12-10-13-5-7(16(17)18)9(15-10)20-11-14-6-3-1-2-4-8(6)19-11/h1-5H,(H2,12,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.342 g/mol  logS: -5.84396  SlogP: 2.7279  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.73808e-07  Sterimol/B1: 2.18441  Sterimol/B2: 2.18573  Sterimol/B3: 4.36522
  Sterimol/B4: 5.58761  Sterimol/L: 14.7735 
 
 Surface and Volume Properties
  Accessible surface: 467.152  Positive charged surface: 232.449  Negative charged surface: 234.702  Volume: 238
  Hydrophobic surface: 266.393  Hydrophilic surface: 200.759
 
 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.