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NCID-ZINC04917056

 MMsINC code: MMs02415994
Type: Neutral
Formula: C9H11S+
SMILES:   [S+]1(Cc2c(C1)cccc2)C
InChI:   InChI=1/C9H11S/c1-10-6-8-4-2-3-5-9(8)7-10/h2-5H,6-7H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.253 g/mol  logS: -2.34234  SlogP: 2.4811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475447  Sterimol/B1: 2.49781  Sterimol/B2: 2.98809  Sterimol/B3: 3.93516
  Sterimol/B4: 3.93541  Sterimol/L: 10.8404 
 
 Surface and Volume Properties
  Accessible surface: 345.008  Positive charged surface: 225.832  Negative charged surface: 119.176  Volume: 158.375
  Hydrophobic surface: 298.281  Hydrophilic surface: 46.727
 
 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.