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AURORAFEINCHEMIE-ZINC01530755

 MMsINC code: MMs00448526
Type: Neutral
Formula: C31H48O2S2
SMILES:   S(C(Sc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)(C)C)c1cc(C(C)(C)C)c(O)
c(c1)C(C)(C)C
InChI:   InChI=1/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=264.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.855 g/mol  logS: -12.033  SlogP: 9.9083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324668  Sterimol/B1: 2.17126  Sterimol/B2: 3.72168  Sterimol/B3: 7.91706
  Sterimol/B4: 9.20369  Sterimol/L: 14.6933 
 
 Surface and Volume Properties
  Accessible surface: 785.393  Positive charged surface: 517.253  Negative charged surface: 268.139  Volume: 538
  Hydrophobic surface: 517.164  Hydrophilic surface: 268.229
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.