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KEYORGANICS-ZINC01389753

 MMsINC code: MMs02098765
Type: Neutral
Formula: C11H7N3O4S
SMILES:   s1ccc(C(OC)=O)c1N1C=C(C#N)C(=O)NC1=O
InChI:   InChI=1/C11H7N3O4S/c1-18-10(16)7-2-3-19-9(7)14-5-6(4-12)8(15)13-11(14)17/h2-3,5H,1H3,(H,13,15,17)

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Potential Energy
Epot(MMFF94)=37.8729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.26 g/mol  logS: -2.86462  SlogP: 0.998384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202779  Sterimol/B1: 1.969  Sterimol/B2: 4.30334  Sterimol/B3: 4.56493
  Sterimol/B4: 7.97443  Sterimol/L: 11.8585 
 
 Surface and Volume Properties
  Accessible surface: 460.421  Positive charged surface: 239.959  Negative charged surface: 220.462  Volume: 226.625
  Hydrophobic surface: 245.904  Hydrophilic surface: 214.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.