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ENAMINE-ZINC03888211

 MMsINC code: MMs01529275
Type: Tautomer
Formula: C10H16N2S
SMILES:   s1cc(nc1C)CN1CCCCC1
InChI:   InChI=1/C10H16N2S/c1-9-11-10(8-13-9)7-12-5-3-2-4-6-12/h8H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.318 g/mol  logS: -1.02532  SlogP: 2.70382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167585  Sterimol/B1: 2.50433  Sterimol/B2: 3.35149  Sterimol/B3: 4.25226
  Sterimol/B4: 4.85328  Sterimol/L: 12.511 
 
 Surface and Volume Properties
  Accessible surface: 414.716  Positive charged surface: 290.778  Negative charged surface: 123.938  Volume: 198.25
  Hydrophobic surface: 395.126  Hydrophilic surface: 19.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01529274
ENAMINE-ZINC03888211