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PUBCHEM-ZINC05138122

 MMsINC code: MMs03210110
Type: Neutral
Formula: C28H41NS
SMILES:   S1c2cc(ccc2Nc2cc(ccc12)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C
InChI:   InChI=1/C28H41NS/c1-25(2,3)17-27(7,8)19-12-14-23-22(15-19)29-21-13-11-20(16-24(21)30-23)28(9,10)18-26(4,5)6/h11-16,29H,17-18H2,1-10H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=395.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.709 g/mol  logS: -11.7702  SlogP: 9.3224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331629  Sterimol/B1: 2.03303  Sterimol/B2: 4.09367  Sterimol/B3: 4.78111
  Sterimol/B4: 5.25973  Sterimol/L: 21.8189 
 
 Surface and Volume Properties
  Accessible surface: 715.701  Positive charged surface: 454.962  Negative charged surface: 260.739  Volume: 449.5
  Hydrophobic surface: 512.098  Hydrophilic surface: 203.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.