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IFLAB-ZINC02458538

 MMsINC code: MMs01991389
Type: Neutral
Formula: C11H8N2O3S
SMILES:   S1\C(=C/c2ccc(cc2)C(O)=O)\C(=O)N=C1N
InChI:   InChI=1/C11H8N2O3S/c12-11-13-9(14)8(17-11)5-6-1-3-7(4-2-6)10(15)16/h1-5H,(H,15,16)(H2,12,13,14)/b8-5-

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Potential Energy
Epot(MMFF94)=54.0221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.262 g/mol  logS: -3.26082  SlogP: 1.3138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108191  Sterimol/B1: 2.22792  Sterimol/B2: 2.53743  Sterimol/B3: 2.7346
  Sterimol/B4: 5.89348  Sterimol/L: 13.9681 
 
 Surface and Volume Properties
  Accessible surface: 433.872  Positive charged surface: 224.174  Negative charged surface: 209.699  Volume: 207.375
  Hydrophobic surface: 157.65  Hydrophilic surface: 276.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01991390
IFLAB-ZINC02458538