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ENAMINE-ZINC03888211

 MMsINC code: MMs01529274
Type: Neutral
Formula: C10H17N2S+
SMILES:   s1cc(nc1C)C[NH+]1CCCCC1
InChI:   InChI=1/C10H16N2S/c1-9-11-10(8-13-9)7-12-5-3-2-4-6-12/h8H,2-7H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.96447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.326 g/mol  logS: -1.00093  SlogP: 1.28672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165158  Sterimol/B1: 2.16709  Sterimol/B2: 3.13591  Sterimol/B3: 4.03563
  Sterimol/B4: 6.21356  Sterimol/L: 11.6862 
 
 Surface and Volume Properties
  Accessible surface: 418.083  Positive charged surface: 302.725  Negative charged surface: 115.357  Volume: 202.5
  Hydrophobic surface: 397.762  Hydrophilic surface: 20.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs01529275
ENAMINE-ZINC03888211