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MAYBRIDGE-ZINC00139997

 MMsINC code: MMs02139257
Type: Neutral
Formula: C10H10N2OS
SMILES:   s1cccc1C(=O)\C(=C\N(C)C)\C#N
InChI:   InChI=1/C10H10N2OS/c1-12(2)7-8(6-11)10(13)9-4-3-5-14-9/h3-5,7H,1-2H3/b8-7+

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Potential Energy
Epot(MMFF94)=92.8251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.269 g/mol  logS: -2.05388  SlogP: 1.89988  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.013571  Sterimol/B1: 2.39679  Sterimol/B2: 2.55552  Sterimol/B3: 2.90708
  Sterimol/B4: 5.37855  Sterimol/L: 13.2326 
 
 Surface and Volume Properties
  Accessible surface: 389.982  Positive charged surface: 231.876  Negative charged surface: 158.106  Volume: 196.125
  Hydrophobic surface: 317.872  Hydrophilic surface: 72.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.