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NCID-ZINC05052326

 MMsINC code: MMs02433852
Type: Neutral
Formula: C26H34O4S
SMILES:   S(OC1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)(=O)(=O)c1ccc(cc1)
C
InChI:   InChI=1/C26H34O4S/c1-17-4-7-20(8-5-17)31(28,29)30-24-11-10-22-21-9-6-18-16-19(27)12-14-25(18,2)23(21)13-15-26(22,24)3/h4-5,7-8,16,21-24H,6,9-15H2,1-3H3/t21-,22+,23-,24-,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.62 g/mol  logS: -7.33012  SlogP: 5.60082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0820426  Sterimol/B1: 3.28156  Sterimol/B2: 3.80693  Sterimol/B3: 4.44976
  Sterimol/B4: 6.56546  Sterimol/L: 19.4175 
 
 Surface and Volume Properties
  Accessible surface: 657.291  Positive charged surface: 398.29  Negative charged surface: 259.001  Volume: 423.875
  Hydrophobic surface: 517.107  Hydrophilic surface: 140.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.