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PUBCHEM-ZINC02172977

 MMsINC code: MMs02880912
Type: Neutral
Formula: C19H24O2S
SMILES:   s1c(C(C)(C)C)c(-c2ccccc2)c(C(O)=O)c1C(C)(C)C
InChI:   InChI=1/C19H24O2S/c1-18(2,3)15-13(12-10-8-7-9-11-12)14(17(20)21)16(22-15)19(4,5)6/h7-11H,1-6H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.465 g/mol  logS: -5.27181  SlogP: 5.7083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170618  Sterimol/B1: 2.39851  Sterimol/B2: 4.02351  Sterimol/B3: 4.96197
  Sterimol/B4: 6.56517  Sterimol/L: 12.8858 
 
 Surface and Volume Properties
  Accessible surface: 533.823  Positive charged surface: 333.414  Negative charged surface: 200.409  Volume: 320.25
  Hydrophobic surface: 378.625  Hydrophilic surface: 155.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02880913
PUBCHEM-ZINC02172977