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ENAMINE-ZINC04206772

 MMsINC code: MMs01534450
Type: Neutral
Formula: C6H9N3OS
SMILES:   s1c(cnc1C/C(=N/O)/N)C
InChI:   InChI=1/C6H9N3OS/c1-4-3-8-6(11-4)2-5(7)9-10/h3,10H,2H2,1H3,(H2,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.224 g/mol  logS: -0.52853  SlogP: 0.74039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983708  Sterimol/B1: 2.54733  Sterimol/B2: 3.49332  Sterimol/B3: 3.57555
  Sterimol/B4: 4.1382  Sterimol/L: 10.5772 
 
 Surface and Volume Properties
  Accessible surface: 359.928  Positive charged surface: 242.823  Negative charged surface: 117.106  Volume: 156.125
  Hydrophobic surface: 214.923  Hydrophilic surface: 145.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.