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NCID-ZINC01719645

MMsINC code: MMs02344760

Type: Neutral
Formula: C7H10NS+
SMILES:   S(C)c1[n+](cccc1)C
InChI:   InChI=1/C7H10NS/c1-8-6-4-3-5-7(8)9-2/h3-6H,1-2H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.7487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.23 g/mol  logS: -1.32902  SlogP: 1.5922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421419  Sterimol/B1: 1.97881  Sterimol/B2: 2.51106  Sterimol/B3: 2.57219
  Sterimol/B4: 6.70684  Sterimol/L: 9.91872 
 
 Surface and Volume Properties
  Accessible surface: 325.767  Positive charged surface: 218.636  Negative charged surface: 107.131  Volume: 145.25
  Hydrophobic surface: 246.548  Hydrophilic surface: 79.219
 
 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.