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PUBCHEM-ZINC06201470

 MMsINC code: MMs03608985
Type: Neutral
Formula: C24H27NO2S
SMILES:   s1c2c(cc1C(N1CC(CCC1)C(O)=O)c1ccc(cc1)C(C)C)cccc2
InChI:   InChI=1/C24H27NO2S/c1-16(2)17-9-11-18(12-10-17)23(25-13-5-7-20(15-25)24(26)27)22-14-19-6-3-4-8-21(19)28-22/h3-4,6,8-12,14,16,20,23H,5,7,13,15H2,1-2H3,(H,26,27)/t20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.551 g/mol  logS: -6.48664  SlogP: 6.0062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137872  Sterimol/B1: 3.78511  Sterimol/B2: 4.10678  Sterimol/B3: 4.72591
  Sterimol/B4: 9.34334  Sterimol/L: 15.7794 
 
 Surface and Volume Properties
  Accessible surface: 667.687  Positive charged surface: 426.695  Negative charged surface: 235.883  Volume: 391.375
  Hydrophobic surface: 537.898  Hydrophilic surface: 129.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.