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PUBCHEM-ZINC05544176

 MMsINC code: MMs03303035
Type: Neutral
Formula: C9H9N5O4S
SMILES:   S(C(CC(O)=O)C(O)=O)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C9H9N5O4S/c10-9-13-6-5(11-2-12-6)7(14-9)19-3(8(17)18)1-4(15)16/h2-3H,1H2,(H,15,16)(H,17,18)(H3,10,11,12,13,14)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=2.73672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.268 g/mol  logS: -3.00082  SlogP: -0.0449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125123  Sterimol/B1: 2.3898  Sterimol/B2: 3.63755  Sterimol/B3: 3.90357
  Sterimol/B4: 7.20943  Sterimol/L: 13.0676 
 
 Surface and Volume Properties
  Accessible surface: 453.613  Positive charged surface: 309.849  Negative charged surface: 143.763  Volume: 220
  Hydrophobic surface: 121.344  Hydrophilic surface: 332.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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


MMs03303036
PUBCHEM-ZINC05544176