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NCID-ZINC01715781

 MMsINC code: MMs02341560
Type: Neutral
Formula: C14H18S
SMILES:   S(C)c1ccccc1C=1CCCCCC=1
InChI:   InChI=1/C14H18S/c1-15-14-11-7-6-10-13(14)12-8-4-2-3-5-9-12/h6-8,10-11H,2-5,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.364 g/mol  logS: -4.98049  SlogP: 4.756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138307  Sterimol/B1: 2.56795  Sterimol/B2: 3.69938  Sterimol/B3: 4.00637
  Sterimol/B4: 7.74089  Sterimol/L: 11.9868 
 
 Surface and Volume Properties
  Accessible surface: 438.083  Positive charged surface: 283.873  Negative charged surface: 154.21  Volume: 233.5
  Hydrophobic surface: 409.931  Hydrophilic surface: 28.152
 
 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.