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NCID-ZINC01760869

 MMsINC code: MMs02367182
Type: Neutral
Formula: C9H9ClNS+
SMILES:   ClCC[n+]1c2c(sc1)cccc2
InChI:   InChI=1/C9H9ClNS/c10-5-6-11-7-12-9-4-2-1-3-8(9)11/h1-4,7H,5-6H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.697 g/mol  logS: -2.70489  SlogP: 2.694  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0718953  Sterimol/B1: 2.51485  Sterimol/B2: 2.58543  Sterimol/B3: 3.01045
  Sterimol/B4: 6.38627  Sterimol/L: 11.6076 
 
 Surface and Volume Properties
  Accessible surface: 375.573  Positive charged surface: 184.983  Negative charged surface: 190.591  Volume: 178.75
  Hydrophobic surface: 274.666  Hydrophilic surface: 100.907
 
 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.