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PUBCHEM-ZINC04779828

 MMsINC code: MMs03170164
Type: Neutral
Formula: C29H35NO4S
SMILES:   S1\C(=C/c2cc(C(C)(C)C)c(O)c(c2)C(C)(C)C)\C(=O)C(C(OCC)=O)=C1
Nc1ccc(cc1)C
InChI:   InChI=1/C29H35NO4S/c1-9-34-27(33)23-25(32)22(35-26(23)30-19-12-10-17(2)11-13-19)16-18-14-20(28(3,4)5)24(31)21(15-18)29(6,7)8/h10-16,30-31H,9H2,1-8H3/b22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.668 g/mol  logS: -9.2935  SlogP: 6.83922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100161  Sterimol/B1: 2.53969  Sterimol/B2: 2.73831  Sterimol/B3: 6.55313
  Sterimol/B4: 11.1089  Sterimol/L: 19.0708 
 
 Surface and Volume Properties
  Accessible surface: 785.874  Positive charged surface: 507.397  Negative charged surface: 278.477  Volume: 489.125
  Hydrophobic surface: 576.79  Hydrophilic surface: 209.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.