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PUBCHEM-ZINC05838093

 MMsINC code: MMs03409173
Type: Neutral
Formula: C15H21N3O4S
SMILES:   S(C1CC(N(C1)C(OC(C)(C)C)=O)C(OC)=O)c1ncccn1
InChI:   InChI=1/C15H21N3O4S/c1-15(2,3)22-14(20)18-9-10(8-11(18)12(19)21-4)23-13-16-6-5-7-17-13/h5-7,10-11H,8-9H2,1-4H3/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=53.9839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.416 g/mol  logS: -3.79469  SlogP: 2.1197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915832  Sterimol/B1: 2.51587  Sterimol/B2: 3.87359  Sterimol/B3: 4.38714
  Sterimol/B4: 8.71382  Sterimol/L: 14.6215 
 
 Surface and Volume Properties
  Accessible surface: 594.376  Positive charged surface: 430.851  Negative charged surface: 163.525  Volume: 312.375
  Hydrophobic surface: 440.998  Hydrophilic surface: 153.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.