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CHEMDIV-ZINC02912038

 MMsINC code: MMs00889571
Type: Neutral
Formula: C26H29N3O5S
SMILES:   S(=O)(=O)(Nc1cc(ccc1N1CCOCC1)C(=O)NCc1ccc(cc1)C)c1ccc(OC)cc1
InChI:   InChI=1/C26H29N3O5S/c1-19-3-5-20(6-4-19)18-27-26(30)21-7-12-25(29-13-15-34-16-14-29)24(17-21)28-35(31,32)23-10-8-22(33-2)9-11-23/h3-12,17,28H,13-16,18H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.6 g/mol  logS: -5.70394  SlogP: 3.83742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133418  Sterimol/B1: 2.98169  Sterimol/B2: 6.4527  Sterimol/B3: 6.90143
  Sterimol/B4: 8.13179  Sterimol/L: 18.0312 
 
 Surface and Volume Properties
  Accessible surface: 779.688  Positive charged surface: 514.421  Negative charged surface: 265.268  Volume: 458.25
  Hydrophobic surface: 631.679  Hydrophilic surface: 148.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.