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PUBCHEM-ZINC03870497

 MMsINC code: MMs03079648
Type: Neutral
Formula: C26H31N3O4S
SMILES:   S(=O)(=O)(NCC(O)CNC(=O)C(CC(C)C)c1cc(ccc1)-c1ccccc1)c1ncccc1
InChI:   InChI=1/C26H31N3O4S/c1-19(2)15-24(22-12-8-11-21(16-22)20-9-4-3-5-10-20)26(31)28-17-23(30)18-29-34(32,33)25-13-6-7-14-27-25/h3-14,16,19,23-24,29-30H,15,17-18H2,1-2H3,(H,28,31)/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.617 g/mol  logS: -6.24919  SlogP: 3.3339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812416  Sterimol/B1: 3.19962  Sterimol/B2: 3.42287  Sterimol/B3: 6.58826
  Sterimol/B4: 8.09177  Sterimol/L: 21.9974 
 
 Surface and Volume Properties
  Accessible surface: 810.062  Positive charged surface: 476.887  Negative charged surface: 323.936  Volume: 462
  Hydrophobic surface: 606.566  Hydrophilic surface: 203.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.