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PUBCHEM-ZINC04213793

 MMsINC code: MMs03101827
Type: Neutral
Formula: C25H30O4S
SMILES:   S(C(=O)C)C1C2C3C4C(C4)C4(OC(=O)CC4)C3(CCC2C2(C(C1)=CC(=O)C=C
2)C)C
InChI:   InChI=1/C25H30O4S/c1-13(26)30-19-11-14-10-15(27)4-7-23(14,2)17-5-8-24(3)22(21(17)19)16-12-18(16)25(24)9-6-20(28)29-25/h4,7,10,16-19,21-22H,5-6,8-9,11-12H2,1-3H3/t16-,17+,18+,19-,21+,22+,23+,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.577 g/mol  logS: -5.76015  SlogP: 4.4842  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.211388  Sterimol/B1: 2.24717  Sterimol/B2: 2.9509  Sterimol/B3: 5.34034
  Sterimol/B4: 9.33392  Sterimol/L: 15.8704 
 
 Surface and Volume Properties
  Accessible surface: 612.301  Positive charged surface: 365.04  Negative charged surface: 247.261  Volume: 397.625
  Hydrophobic surface: 416.022  Hydrophilic surface: 196.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.