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IBS-ZINC02249682

 MMsINC code: MMs01815016
Type: Neutral
Formula: C12H11N3O4S
SMILES:   S1\C(\NC(=O)C1CC(O)=O)=N/N=C/c1ccccc1O
InChI:   InChI=1/C12H11N3O4S/c16-8-4-2-1-3-7(8)6-13-15-12-14-11(19)9(20-12)5-10(17)18/h1-4,6,9,16H,5H2,(H,17,18)(H,14,15,19)/b13-6+/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=34.8444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.303 g/mol  logS: -2.96482  SlogP: 0.7884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194121  Sterimol/B1: 2.73048  Sterimol/B2: 3.26171  Sterimol/B3: 4.63618
  Sterimol/B4: 4.91825  Sterimol/L: 15.012 
 
 Surface and Volume Properties
  Accessible surface: 503.795  Positive charged surface: 296.19  Negative charged surface: 207.605  Volume: 246.625
  Hydrophobic surface: 240.075  Hydrophilic surface: 263.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01815017
IBS-ZINC02249682