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CHEMBRIDGE-ZINC04953550

 MMsINC code: MMs00814345
Type: Neutral
Formula: C11H10N2OS
SMILES:   S1\C(=C\c2ccccc2C)\C(=O)NC1=N
InChI:   InChI=1/C11H10N2OS/c1-7-4-2-3-5-8(7)6-9-10(14)13-11(12)15-9/h2-6H,1H3,(H2,12,13,14)/b9-6+

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Potential Energy
Epot(MMFF94)=32.9025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.28 g/mol  logS: -3.76534  SlogP: 2.13369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514302  Sterimol/B1: 1.99229  Sterimol/B2: 2.32936  Sterimol/B3: 3.22062
  Sterimol/B4: 6.76344  Sterimol/L: 12.7994 
 
 Surface and Volume Properties
  Accessible surface: 406.111  Positive charged surface: 222.312  Negative charged surface: 183.8  Volume: 201.875
  Hydrophobic surface: 231.586  Hydrophilic surface: 174.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.