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SIAL-ZINC04529908

 MMsINC code: MMs03917269
Type: Neutral
Formula: C10H14N2O4S
SMILES:   s1cc(nc1N(CCC(O)=O)CCC(O)=O)C
InChI:   InChI=1/C10H14N2O4S/c1-7-6-17-10(11-7)12(4-2-8(13)14)5-3-9(15)16/h6H,2-5H2,1H3,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=-2.1319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.298 g/mol  logS: -0.85257  SlogP: 1.20732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092548  Sterimol/B1: 2.63274  Sterimol/B2: 3.51733  Sterimol/B3: 3.51948
  Sterimol/B4: 8.51941  Sterimol/L: 13.2274 
 
 Surface and Volume Properties
  Accessible surface: 479.914  Positive charged surface: 287.682  Negative charged surface: 192.232  Volume: 227.75
  Hydrophobic surface: 265.352  Hydrophilic surface: 214.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03917270
SIAL-ZINC04529908