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PUBCHEM-ZINC05950414

 MMsINC code: MMs03457141
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-/m0/s1

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Potential Energy
Epot(MMFF94)=41.9382 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: 0.137052  Sterimol/B1: 2.77657  Sterimol/B2: 3.27347  Sterimol/B3: 4.1732
  Sterimol/B4: 7.97953  Sterimol/L: 13.4621 
 
 Surface and Volume Properties
  Accessible surface: 522.94  Positive charged surface: 334.773  Negative charged surface: 188.167  Volume: 271
  Hydrophobic surface: 344.692  Hydrophilic surface: 178.248
 
 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


MMs03457142
PUBCHEM-ZINC05950414