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CHEMSTAR-ZINC01838109

 MMsINC code: MMs01079325
Type: Neutral
Formula: C26H29N3O3S
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)c2ccc(OCCCC)cc2)cc1
InChI:   InChI=1/C26H29N3O3S/c1-2-3-18-32-23-12-6-20(7-13-23)25(30)27-21-8-10-22(11-9-21)28-14-16-29(17-15-28)26(31)24-5-4-19-33-24/h4-13,19H,2-3,14-18H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.602 g/mol  logS: -6.16685  SlogP: 5.1417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339314  Sterimol/B1: 2.70317  Sterimol/B2: 4.31815  Sterimol/B3: 5.04391
  Sterimol/B4: 6.26017  Sterimol/L: 25.7033 
 
 Surface and Volume Properties
  Accessible surface: 799.003  Positive charged surface: 496.333  Negative charged surface: 302.669  Volume: 449
  Hydrophobic surface: 684.895  Hydrophilic surface: 114.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.