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CHEMBRIDGE-ZINC04953808

 MMsINC code: MMs00814402
Type: Neutral
Formula: C11H10N2OS
SMILES:   S1\C(=C\c2cc(ccc2)C)\C(=O)NC1=N
InChI:   InChI=1/C11H10N2OS/c1-7-3-2-4-8(5-7)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)=30.993 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: 0.049271  Sterimol/B1: 2.04113  Sterimol/B2: 2.52767  Sterimol/B3: 3.13388
  Sterimol/B4: 6.65798  Sterimol/L: 13.0103 
 
 Surface and Volume Properties
  Accessible surface: 413.89  Positive charged surface: 225.69  Negative charged surface: 188.2  Volume: 199.75
  Hydrophobic surface: 242.243  Hydrophilic surface: 171.647
 
 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.