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NCID-ZINC01694484

 MMsINC code: MMs02325672
Type: Neutral
Formula: C32H50O2S
SMILES:   S(c1cc(cc(C(CC)(C)C)c1O)C(CC)(C)C)c1cc(cc(C(CC)(C)C)c1O)C(CC
)(C)C
InChI:   InChI=1/C32H50O2S/c1-13-29(5,6)21-17-23(31(9,10)15-3)27(33)25(19-21)35-26-20-22(30(7,8)14-2)18-24(28(26)34)32(11,12)16-4/h17-20,33-34H,13-16H2,1-12H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.816 g/mol  logS: -13.0185  SlogP: 9.9994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230872  Sterimol/B1: 2.45829  Sterimol/B2: 5.32361  Sterimol/B3: 5.34685
  Sterimol/B4: 11.6714  Sterimol/L: 16.7624 
 
 Surface and Volume Properties
  Accessible surface: 780.525  Positive charged surface: 515.675  Negative charged surface: 264.85  Volume: 541.125
  Hydrophobic surface: 503.094  Hydrophilic surface: 277.431
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.