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PUBCHEM-ZINC02722253

 MMsINC code: MMs02912093
Type: Neutral
Formula: C27H26N2O3S
SMILES:   S(=O)(=O)(CC(=O)N1CCCc2c1cccc2)c1c2c(n(c1)Cc1ccccc1C)cccc2
InChI:   InChI=1/C27H26N2O3S/c1-20-9-2-3-11-22(20)17-28-18-26(23-13-5-7-15-25(23)28)33(31,32)19-27(30)29-16-8-12-21-10-4-6-14-24(21)29/h2-7,9-11,13-15,18H,8,12,16-17,19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.582 g/mol  logS: -6.22738  SlogP: 5.01749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125614  Sterimol/B1: 2.59222  Sterimol/B2: 3.37684  Sterimol/B3: 6.22297
  Sterimol/B4: 8.17845  Sterimol/L: 18.1414 
 
 Surface and Volume Properties
  Accessible surface: 715.098  Positive charged surface: 398.512  Negative charged surface: 311.256  Volume: 435.875
  Hydrophobic surface: 623.678  Hydrophilic surface: 91.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.