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PUBCHEM-ZINC02008339

 MMsINC code: MMs02847635
Type: Neutral
Formula: C17H12S
SMILES:   s1c2c(c3c1cc1c(c3)cccc1)cccc2C
InChI:   InChI=1/C17H12S/c1-11-5-4-8-14-15-9-12-6-2-3-7-13(12)10-16(15)18-17(11)14/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.349 g/mol  logS: -6.77034  SlogP: 5.51612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00413832  Sterimol/B1: 2.19984  Sterimol/B2: 2.51283  Sterimol/B3: 2.76009
  Sterimol/B4: 6.03668  Sterimol/L: 14.5177 
 
 Surface and Volume Properties
  Accessible surface: 459.287  Positive charged surface: 220.971  Negative charged surface: 216.888  Volume: 245.625
  Hydrophobic surface: 459.287  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.