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CHEMBRIDGE-ZINC02836942

 MMsINC code: MMs00723113
Type: Neutral
Formula: C14H11N3OS
SMILES:   S(CC=C)C=1NC(=O)C(C#N)=C(N=1)c1ccccc1
InChI:   InChI=1/C14H11N3OS/c1-2-8-19-14-16-12(10-6-4-3-5-7-10)11(9-15)13(18)17-14/h2-7H,1,8H2,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=19.9544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.328 g/mol  logS: -4.66433  SlogP: 2.32628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595247  Sterimol/B1: 2.57798  Sterimol/B2: 3.25302  Sterimol/B3: 3.33386
  Sterimol/B4: 7.71415  Sterimol/L: 13.6018 
 
 Surface and Volume Properties
  Accessible surface: 491.238  Positive charged surface: 250.076  Negative charged surface: 241.162  Volume: 251.375
  Hydrophobic surface: 255.246  Hydrophilic surface: 235.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.