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MAYBRIDGE-ZINC04381421

 MMsINC code: MMs02173005
Type: Neutral
Formula: C11H14N2O5S2
SMILES:   s1cc(nc1NC(=O)CSCC(O)=O)CC(OCC)=O
InChI:   InChI=1/C11H14N2O5S2/c1-2-18-10(17)3-7-4-20-11(12-7)13-8(14)5-19-6-9(15)16/h4H,2-3,5-6H2,1H3,(H,15,16)(H,12,13,14)

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Potential Energy
Epot(MMFF94)=53.5903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.374 g/mol  logS: -2.96939  SlogP: 1.00497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0167343  Sterimol/B1: 2.43508  Sterimol/B2: 2.85783  Sterimol/B3: 3.23681
  Sterimol/B4: 6.67745  Sterimol/L: 20.2193 
 
 Surface and Volume Properties
  Accessible surface: 572.306  Positive charged surface: 359.312  Negative charged surface: 212.993  Volume: 265.375
  Hydrophobic surface: 309.453  Hydrophilic surface: 262.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02173006
MAYBRIDGE-ZINC04381421