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OTAVA-ZINC05031836

 MMsINC code: MMs02588109
Type: Neutral
Formula: C9H6N2O3S
SMILES:   s1ccc(C#N)c1NC(=O)\C=C/C(O)=O
InChI:   InChI=1/C9H6N2O3S/c10-5-6-3-4-15-9(6)11-7(12)1-2-8(13)14/h1-4H,(H,11,12)(H,13,14)/b2-1-

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Potential Energy
Epot(MMFF94)=54.0593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.224 g/mol  logS: -2.40457  SlogP: 1.19908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140935  Sterimol/B1: 2.53008  Sterimol/B2: 2.68743  Sterimol/B3: 3.59533
  Sterimol/B4: 5.47947  Sterimol/L: 12.7974 
 
 Surface and Volume Properties
  Accessible surface: 406.749  Positive charged surface: 194.943  Negative charged surface: 211.807  Volume: 184.875
  Hydrophobic surface: 210.015  Hydrophilic surface: 196.734
 
 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: no related molecules available.