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IBS-ZINC00504128

 MMsINC code: MMs01742218
Type: Neutral
Formula: C8H13N2S+
SMILES:   S(C)c1[n+](c2n(c1)CCC2)C
InChI:   InChI=1/C8H13N2S/c1-9-7-4-3-5-10(7)6-8(9)11-2/h6H,3-5H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.272 g/mol  logS: -1.30285  SlogP: 1.60627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593632  Sterimol/B1: 1.969  Sterimol/B2: 2.71529  Sterimol/B3: 2.74438
  Sterimol/B4: 6.58638  Sterimol/L: 11.7214 
 
 Surface and Volume Properties
  Accessible surface: 372.686  Positive charged surface: 294.071  Negative charged surface: 78.615  Volume: 173.5
  Hydrophobic surface: 273.899  Hydrophilic surface: 98.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.