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APOLLO-ZINC04277329

 MMsINC code: MMs00057666
Type: Neutral
Formula: C14H20N2O4S
SMILES:   s1cc(nc1C1CCN(CC1)C(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C14H20N2O4S/c1-14(2,3)20-13(19)16-6-4-9(5-7-16)11-15-10(8-21-11)12(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=34.1565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.39 g/mol  logS: -1.79565  SlogP: 2.9558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738657  Sterimol/B1: 3.21387  Sterimol/B2: 3.47394  Sterimol/B3: 3.69368
  Sterimol/B4: 4.81971  Sterimol/L: 16.9605 
 
 Surface and Volume Properties
  Accessible surface: 556.985  Positive charged surface: 362.45  Negative charged surface: 194.536  Volume: 284.25
  Hydrophobic surface: 372.464  Hydrophilic surface: 184.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00057667
APOLLO-ZINC04277329