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PUBCHEM-ZINC05138850

 MMsINC code: MMs03210856
Type: Neutral
Formula: C22H30O3S
SMILES:   SC1C2C3CCC4(OC(=O)CC4)C3(CCC2C2(C(C1)=CC(=O)CC2)C)C
InChI:   InChI=1/C22H30O3S/c1-20-7-3-14(23)11-13(20)12-17(26)19-15(20)4-8-21(2)16(19)5-9-22(21)10-6-18(24)25-22/h11,15-17,19,26H,3-10,12H2,1-2H3/t15-,16-,17+,19+,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.545 g/mol  logS: -4.8402  SlogP: 4.5024  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.195942  Sterimol/B1: 2.80701  Sterimol/B2: 3.32214  Sterimol/B3: 5.43952
  Sterimol/B4: 6.48758  Sterimol/L: 14.2075 
 
 Surface and Volume Properties
  Accessible surface: 541.435  Positive charged surface: 334.812  Negative charged surface: 206.622  Volume: 356.375
  Hydrophobic surface: 388.161  Hydrophilic surface: 153.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.