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NCID-ZINC05714140

 MMsINC code: MMs02488657
Type: Neutral
Formula: C15H21N3O5S
SMILES:   s1c\2c(cc1)C(NC(=O)CNC(OC(C)(C)C)=O)C(O)/C/2=N/OC
InChI:   InChI=1/C15H21N3O5S/c1-15(2,3)23-14(21)16-7-9(19)17-10-8-5-6-24-13(8)11(12(10)20)18-22-4/h5-6,10,12,20H,7H2,1-4H3,(H,16,21)(H,17,19)/b18-11+/t10-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=85.9323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.415 g/mol  logS: -3.04746  SlogP: 1.2506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353528  Sterimol/B1: 2.02012  Sterimol/B2: 4.55989  Sterimol/B3: 4.93296
  Sterimol/B4: 6.0845  Sterimol/L: 19.3652 
 
 Surface and Volume Properties
  Accessible surface: 627.35  Positive charged surface: 413.707  Negative charged surface: 213.643  Volume: 320.25
  Hydrophobic surface: 429.946  Hydrophilic surface: 197.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.