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PUBCHEM-ZINC00391775

 MMsINC code: MMs02672011
Type: Neutral
Formula: C9H11N2S+
SMILES:   s1c2[n+](c(C)c1C)c(ccn2)C
InChI:   InChI=1/C9H11N2S/c1-6-4-5-10-9-11(6)7(2)8(3)12-9/h4-5H,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.267 g/mol  logS: -2.62838  SlogP: 1.80706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372466  Sterimol/B1: 1.969  Sterimol/B2: 2.18496  Sterimol/B3: 2.50688
  Sterimol/B4: 6.51843  Sterimol/L: 10.5881 
 
 Surface and Volume Properties
  Accessible surface: 358.92  Positive charged surface: 213.579  Negative charged surface: 145.341  Volume: 172.125
  Hydrophobic surface: 326.34  Hydrophilic surface: 32.58
 
 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: no related molecules available.