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ENAMINE-ZINC04218377

 MMsINC code: MMs01535319
Type: Neutral
Formula: C9H10N2OS
SMILES:   s1cc(nc1/C(=C/OCC)/C#N)C
InChI:   InChI=1/C9H10N2OS/c1-3-12-5-8(4-10)9-11-7(2)6-13-9/h5-6H,3H2,1-2H3/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.258 g/mol  logS: -1.38088  SlogP: 2.3525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015619  Sterimol/B1: 2.37598  Sterimol/B2: 2.51219  Sterimol/B3: 4.19257
  Sterimol/B4: 4.83228  Sterimol/L: 14.2339 
 
 Surface and Volume Properties
  Accessible surface: 417.787  Positive charged surface: 239.242  Negative charged surface: 178.545  Volume: 188.125
  Hydrophobic surface: 304.439  Hydrophilic surface: 113.348
 
 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.