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CHEMSTAR-ZINC03163676

 MMsINC code: MMs01085180
Type: Neutral
Formula: C11H15N2S+
SMILES:   s1c2cc(N(C)C)ccc2[n+](C)c1C
InChI:   InChI=1/C11H15N2S/c1-8-13(4)10-6-5-9(12(2)3)7-11(10)14-8/h5-7H,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.321 g/mol  logS: -1.85931  SlogP: 2.45942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212358  Sterimol/B1: 2.5145  Sterimol/B2: 2.59153  Sterimol/B3: 3.23419
  Sterimol/B4: 5.0278  Sterimol/L: 12.8139 
 
 Surface and Volume Properties
  Accessible surface: 418.665  Positive charged surface: 309.96  Negative charged surface: 108.706  Volume: 211.875
  Hydrophobic surface: 391.411  Hydrophilic surface: 27.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.