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ENAMINE-ZINC02617546

 MMsINC code: MMs01253353
Type: Tautomer
Formula: C8H13N3S
SMILES:   s1cc(nc1N)CN1CCCC1
InChI:   InChI=1/C8H13N3S/c9-8-10-7(6-12-8)5-11-3-1-2-4-11/h6H,1-5H2,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.279 g/mol  logS: -1.15388  SlogP: 1.5875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138555  Sterimol/B1: 2.34696  Sterimol/B2: 2.68382  Sterimol/B3: 4.34413
  Sterimol/B4: 5.09653  Sterimol/L: 12.204 
 
 Surface and Volume Properties
  Accessible surface: 385.011  Positive charged surface: 273.305  Negative charged surface: 111.707  Volume: 177.5
  Hydrophobic surface: 280.17  Hydrophilic surface: 104.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs01253352
ENAMINE-ZINC02617546