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IBS-ZINC04351465

 MMsINC code: MMs01885496
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-/m1/s1

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Potential Energy
Epot(MMFF94)=30.9563 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: 0.0196036  Sterimol/B1: 2.76376  Sterimol/B2: 3.24432  Sterimol/B3: 3.32514
  Sterimol/B4: 4.90701  Sterimol/L: 17.1303 
 
 Surface and Volume Properties
  Accessible surface: 507.283  Positive charged surface: 280.09  Negative charged surface: 227.193  Volume: 245.125
  Hydrophobic surface: 240.673  Hydrophilic surface: 266.61
 
 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


MMs01885497
IBS-ZINC04351465