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PUBCHEM-ZINC01139448

 MMsINC code: MMs02777730
Type: Neutral
Formula: C26H29N3O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1C(=O)NC(CC)C)C
InChI:   InChI=1/C26H29N3O4S/c1-4-19(2)27-25(30)21-14-8-10-16-23(21)28-26(31)22-15-9-11-17-24(22)29(34(3,32)33)18-20-12-6-5-7-13-20/h5-17,19H,4,18H2,1-3H3,(H,27,30)(H,28,31)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.601 g/mol  logS: -6.03865  SlogP: 4.6998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144465  Sterimol/B1: 2.84379  Sterimol/B2: 5.3233  Sterimol/B3: 5.78901
  Sterimol/B4: 6.92639  Sterimol/L: 17.5026 
 
 Surface and Volume Properties
  Accessible surface: 700.026  Positive charged surface: 430.695  Negative charged surface: 269.331  Volume: 456.875
  Hydrophobic surface: 587.291  Hydrophilic surface: 112.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.