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SIAL-ZINC04529908

 MMsINC code: MMs03917270
Type: Ionized
Formula: C10H12N2O4S-2
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)/p-2

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Potential Energy
Epot(MMFF94)=2.28002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.282 g/mol  logS: -1.37347  SlogP: -1.46208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109691  Sterimol/B1: 2.56876  Sterimol/B2: 3.55723  Sterimol/B3: 3.81875
  Sterimol/B4: 7.36579  Sterimol/L: 12.3103 
 
 Surface and Volume Properties
  Accessible surface: 465.466  Positive charged surface: 238.467  Negative charged surface: 226.999  Volume: 223.375
  Hydrophobic surface: 257.163  Hydrophilic surface: 208.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs03917269
SIAL-ZINC04529908