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ENAMINE-ZINC03287155

 MMsINC code: MMs01351085
Type: Neutral
Formula: C9H14N2S
SMILES:   s1cc(nc1N1CCCCC1)C
InChI:   InChI=1/C9H14N2S/c1-8-7-12-9(10-8)11-5-3-2-4-6-11/h7H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.291 g/mol  logS: -1.8512  SlogP: 2.44182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586781  Sterimol/B1: 2.82459  Sterimol/B2: 3.02966  Sterimol/B3: 3.13673
  Sterimol/B4: 4.89104  Sterimol/L: 12.3808 
 
 Surface and Volume Properties
  Accessible surface: 386.668  Positive charged surface: 268.802  Negative charged surface: 117.866  Volume: 180
  Hydrophobic surface: 357.96  Hydrophilic surface: 28.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.