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PUBCHEM-ZINC02871319

 MMsINC code: MMs02948748
Type: Neutral
Formula: C26H27N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1)c1cc(ccc1)C(=O
)C)C
InChI:   InChI=1/C26H27N3O5S/c1-18(20-10-5-4-6-11-20)27-26(32)23-14-7-8-15-24(23)28-25(31)17-29(35(3,33)34)22-13-9-12-21(16-22)19(2)30/h4-16,18H,17H2,1-3H3,(H,27,32)(H,28,31)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.584 g/mol  logS: -5.84838  SlogP: 3.8804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10139  Sterimol/B1: 3.87264  Sterimol/B2: 3.99007  Sterimol/B3: 6.81619
  Sterimol/B4: 6.99589  Sterimol/L: 21.4171 
 
 Surface and Volume Properties
  Accessible surface: 801.8  Positive charged surface: 436.967  Negative charged surface: 364.832  Volume: 457.375
  Hydrophobic surface: 631.5  Hydrophilic surface: 170.3
 
 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.