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PUBCHEM-ZINC00993481

 MMsINC code: MMs02751805
Type: Neutral
Formula: C15H12S
SMILES:   s1c2c(c3CCCc3cc2)c2c1cccc2
InChI:   InChI=1/C15H12S/c1-2-7-13-12(5-1)15-11-6-3-4-10(11)8-9-14(15)16-13/h1-2,5,7-9H,3-4,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.327 g/mol  logS: -6.09301  SlogP: 4.54314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024297  Sterimol/B1: 2.56836  Sterimol/B2: 2.57533  Sterimol/B3: 2.89282
  Sterimol/B4: 6.77739  Sterimol/L: 12.4321 
 
 Surface and Volume Properties
  Accessible surface: 421.784  Positive charged surface: 226.947  Negative charged surface: 183.19  Volume: 221.5
  Hydrophobic surface: 421.784  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.