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PUBCHEM-ZINC05950405

 MMsINC code: MMs03457136
Type: Neutral
Formula: C13H18N2O4S
SMILES:   s1cc(nc1C1N(CCC1)C(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C13H18N2O4S/c1-13(2,3)19-12(18)15-6-4-5-9(15)10-14-8(7-20-10)11(16)17/h7,9H,4-6H2,1-3H3,(H,16,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=41.8909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.363 g/mol  logS: -1.85962  SlogP: 3.0088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136827  Sterimol/B1: 1.98702  Sterimol/B2: 3.68984  Sterimol/B3: 5.46618
  Sterimol/B4: 7.06567  Sterimol/L: 13.4673 
 
 Surface and Volume Properties
  Accessible surface: 520.567  Positive charged surface: 333.832  Negative charged surface: 186.735  Volume: 271
  Hydrophobic surface: 342.096  Hydrophilic surface: 178.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03457137
PUBCHEM-ZINC05950405