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ENAMINE-ZINC02634555

 MMsINC code: MMs01264631
Type: Neutral
Formula: C12H12N2OS
SMILES:   s1c(ccc1\C=C(\C(=O)NCC=C)/C#N)C
InChI:   InChI=1/C12H12N2OS/c1-3-6-14-12(15)10(8-13)7-11-5-4-9(2)16-11/h3-5,7H,1,6H2,2H3,(H,14,15)/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.307 g/mol  logS: -3.04008  SlogP: 2.2657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158913  Sterimol/B1: 2.62793  Sterimol/B2: 2.68803  Sterimol/B3: 2.76521
  Sterimol/B4: 5.61629  Sterimol/L: 15.8638 
 
 Surface and Volume Properties
  Accessible surface: 465.568  Positive charged surface: 246.89  Negative charged surface: 218.678  Volume: 226
  Hydrophobic surface: 308.957  Hydrophilic surface: 156.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.