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NCID-ZINC04958392

 MMsINC code: MMs02418595
Type: Neutral
Formula: C23H27N3O5S
SMILES:   S(C(c1ccccc1)c1ccccc1)CC(NC=O)C(=O)NCC(=O)NCC(OCC)=O
InChI:   InChI=1/C23H27N3O5S/c1-2-31-21(29)14-24-20(28)13-25-23(30)19(26-16-27)15-32-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19,22H,2,13-15H2,1H3,(H,24,28)(H,25,30)(H,26,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.551 g/mol  logS: -5.26759  SlogP: 1.5148  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.041708  Sterimol/B1: 3.92252  Sterimol/B2: 4.24482  Sterimol/B3: 4.28286
  Sterimol/B4: 8.61769  Sterimol/L: 23.4584 
 
 Surface and Volume Properties
  Accessible surface: 802.95  Positive charged surface: 524.638  Negative charged surface: 278.312  Volume: 432.25
  Hydrophobic surface: 556.152  Hydrophilic surface: 246.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.