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IBS-ZINC01157163

 MMsINC code: MMs01761842
Type: Neutral
Formula: C26H29N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NC(C)C)c1ccccc1OCC)c1ccccc1
InChI:   InChI=1/C26H29N3O5S/c1-4-34-24-17-11-10-16-23(24)29(35(32,33)20-12-6-5-7-13-20)18-25(30)28-22-15-9-8-14-21(22)26(31)27-19(2)3/h5-17,19H,4,18H2,1-3H3,(H,27,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.6 g/mol  logS: -6.29687  SlogP: 4.0575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167179  Sterimol/B1: 2.54508  Sterimol/B2: 3.65667  Sterimol/B3: 6.69198
  Sterimol/B4: 10.8657  Sterimol/L: 17.9212 
 
 Surface and Volume Properties
  Accessible surface: 771.176  Positive charged surface: 468.214  Negative charged surface: 302.962  Volume: 463.125
  Hydrophobic surface: 625.193  Hydrophilic surface: 145.983
 
 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.