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MAYBRIDGE-ZINC01029766

 MMsINC code: MMs02149261
Type: Neutral
Formula: C12H19N3O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)CCO)c1n(C)c(cc1)C(O)=O
InChI:   InChI=1/C12H19N3O5S/c1-13-10(12(17)18)2-3-11(13)21(19,20)15-6-4-14(5-7-15)8-9-16/h2-3,16H,4-9H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=47.0771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.366 g/mol  logS: 0.08656  SlogP: -0.6189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942086  Sterimol/B1: 2.28062  Sterimol/B2: 3.38584  Sterimol/B3: 4.21338
  Sterimol/B4: 6.12374  Sterimol/L: 16.3585 
 
 Surface and Volume Properties
  Accessible surface: 526.355  Positive charged surface: 377.046  Negative charged surface: 149.308  Volume: 275.375
  Hydrophobic surface: 324.634  Hydrophilic surface: 201.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: no related molecules available.