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PUBCHEM-ZINC01145150

 MMsINC code: MMs02778649
Type: Neutral
Formula: C26H29N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1)c1cc(ccc1OC)C)
C
InChI:   InChI=1/C26H29N3O5S/c1-18-14-15-24(34-3)23(16-18)29(35(4,32)33)17-25(30)28-22-13-9-8-12-21(22)26(31)27-19(2)20-10-6-5-7-11-20/h5-16,19H,17H2,1-4H3,(H,27,31)(H,28,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.6 g/mol  logS: -6.06041  SlogP: 3.99482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150421  Sterimol/B1: 2.10306  Sterimol/B2: 3.80537  Sterimol/B3: 6.48138
  Sterimol/B4: 10.6932  Sterimol/L: 18.0972 
 
 Surface and Volume Properties
  Accessible surface: 797.084  Positive charged surface: 484.199  Negative charged surface: 312.885  Volume: 466.25
  Hydrophobic surface: 681.06  Hydrophilic surface: 116.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.