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NCID-ZINC05766240

 MMsINC code: MMs02496786
Type: Neutral
Formula: C23H29N3O5S
SMILES:   s1cc(nc1C(O)Cc1ccccc1)C=1OC(C)C(N=1)C(=O)NC(C(CC)C)C(OC)=O
InChI:   InChI=1/C23H29N3O5S/c1-5-13(2)18(23(29)30-4)25-20(28)19-14(3)31-21(26-19)16-12-32-22(24-16)17(27)11-15-9-7-6-8-10-15/h6-10,12-14,17-19,27H,5,11H2,1-4H3,(H,25,28)/t13-,14-,17-,18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=124.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.567 g/mol  logS: -4.6189  SlogP: 2.75247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392452  Sterimol/B1: 2.23205  Sterimol/B2: 3.47347  Sterimol/B3: 6.32205
  Sterimol/B4: 6.41896  Sterimol/L: 22.7196 
 
 Surface and Volume Properties
  Accessible surface: 778.707  Positive charged surface: 482.348  Negative charged surface: 296.358  Volume: 434.125
  Hydrophobic surface: 594.45  Hydrophilic surface: 184.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.