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SIAL-ZINC00636384

 MMsINC code: MMs03913415
Type: Neutral
Formula: C24H32O3S
SMILES:   s1cccc1C(OC1CC2CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C)=O
InChI:   InChI=1/C24H32O3S/c1-23-11-9-16(27-22(26)20-4-3-13-28-20)14-15(23)5-6-17-18-7-8-21(25)24(18,2)12-10-19(17)23/h3-4,13,15-19H,5-12,14H2,1-2H3/t15-,16+,17+,18+,19-,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.583 g/mol  logS: -6.73189  SlogP: 5.8853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12831  Sterimol/B1: 2.68176  Sterimol/B2: 3.82032  Sterimol/B3: 4.86903
  Sterimol/B4: 6.70372  Sterimol/L: 17.5347 
 
 Surface and Volume Properties
  Accessible surface: 614.507  Positive charged surface: 373.439  Negative charged surface: 241.069  Volume: 389.5
  Hydrophobic surface: 524.06  Hydrophilic surface: 90.447
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.