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IFLAB-ZINC02698719

 MMsINC code: MMs01995472
Type: Neutral
Formula: C28H29N3O2S
SMILES:   S(=O)(=O)(c1cnc2c(cccc2)c1N1CCN(CC1)c1cc(ccc1C)C)c1ccc(cc1)C
InChI:   InChI=1/C28H29N3O2S/c1-20-9-12-23(13-10-20)34(32,33)27-19-29-25-7-5-4-6-24(25)28(27)31-16-14-30(15-17-31)26-18-21(2)8-11-22(26)3/h4-13,18-19H,14-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=265.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.625 g/mol  logS: -6.84428  SlogP: 5.31946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165059  Sterimol/B1: 2.21593  Sterimol/B2: 2.36093  Sterimol/B3: 6.95929
  Sterimol/B4: 11.1457  Sterimol/L: 16.0147 
 
 Surface and Volume Properties
  Accessible surface: 705.042  Positive charged surface: 424.333  Negative charged surface: 277.551  Volume: 452.875
  Hydrophobic surface: 619.607  Hydrophilic surface: 85.435
 
 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.