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PUBCHEM-ZINC05963441

 MMsINC code: MMs03463830
Type: Neutral
Formula: C20H18O3S
SMILES:   S(C=1C(OC(=CC=1O)c1ccccc1)=O)c1ccccc1C(C)C
InChI:   InChI=1/C20H18O3S/c1-13(2)15-10-6-7-11-18(15)24-19-16(21)12-17(23-20(19)22)14-8-4-3-5-9-14/h3-13,21H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.427 g/mol  logS: -7.05913  SlogP: 5.2696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651173  Sterimol/B1: 3.25726  Sterimol/B2: 3.32672  Sterimol/B3: 4.18444
  Sterimol/B4: 5.87045  Sterimol/L: 17.1612 
 
 Surface and Volume Properties
  Accessible surface: 581.306  Positive charged surface: 322.103  Negative charged surface: 259.203  Volume: 323.25
  Hydrophobic surface: 434.767  Hydrophilic surface: 146.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.