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PUBCHEM-ZINC02860366

 MMsINC code: MMs02943646
Type: Neutral
Formula: C25H29N3O4S
SMILES:   s1cc(nc1NC(=O)C(NC(OC(C)(C)C)=O)C(OCc1ccccc1)C)-c1ccccc1
InChI:   InChI=1/C25H29N3O4S/c1-17(31-15-18-11-7-5-8-12-18)21(27-24(30)32-25(2,3)4)22(29)28-23-26-20(16-33-23)19-13-9-6-10-14-19/h5-14,16-17,21H,15H2,1-4H3,(H,27,30)(H,26,28,29)/t17-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=108.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.59 g/mol  logS: -6.92229  SlogP: 5.5136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653661  Sterimol/B1: 2.82997  Sterimol/B2: 4.9732  Sterimol/B3: 4.99639
  Sterimol/B4: 8.59818  Sterimol/L: 19.2374 
 
 Surface and Volume Properties
  Accessible surface: 759.368  Positive charged surface: 452.17  Negative charged surface: 307.198  Volume: 451.75
  Hydrophobic surface: 614.4  Hydrophilic surface: 144.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.