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CHEMBRIDGE-ZINC03899273

 MMsINC code: MMs00757010
Type: Neutral
Formula: C11H10N2OS
SMILES:   S1\C(=C\c2ccc(cc2)C)\C(=O)NC1=N
InChI:   InChI=1/C11H10N2OS/c1-7-2-4-8(5-3-7)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)=31.1544 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: 0.0350505  Sterimol/B1: 2.38351  Sterimol/B2: 2.62285  Sterimol/B3: 2.95828
  Sterimol/B4: 4.96565  Sterimol/L: 14.0037 
 
 Surface and Volume Properties
  Accessible surface: 420.97  Positive charged surface: 227.808  Negative charged surface: 193.162  Volume: 199.625
  Hydrophobic surface: 247.041  Hydrophilic surface: 173.929
 
 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.