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NCID-ZINC01671696

 MMsINC code: MMs02307730
Type: Tautomer
Formula: C11H18N2S
SMILES:   s1cc(nc1C)CCN1CCCCC1
InChI:   InChI=1/C11H18N2S/c1-10-12-11(9-14-10)5-8-13-6-3-2-4-7-13/h9H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.345 g/mol  logS: -1.08679  SlogP: 2.47989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470533  Sterimol/B1: 2.5587  Sterimol/B2: 2.87708  Sterimol/B3: 3.12441
  Sterimol/B4: 5.61289  Sterimol/L: 14.4435 
 
 Surface and Volume Properties
  Accessible surface: 449.039  Positive charged surface: 321.349  Negative charged surface: 127.691  Volume: 217.625
  Hydrophobic surface: 440.026  Hydrophilic surface: 9.013
 
 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:


MMs02307729
NCID-ZINC01671696