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IFLAB-ZINC03866577

 MMsINC code: MMs02006005
Type: Tautomer
Formula: C12H16N2OS
SMILES:   s1c2c(CCCC2)c(C(=O)NCC=C)c1N
InChI:   InChI=1/C12H16N2OS/c1-2-7-14-12(15)10-8-5-3-4-6-9(8)16-11(10)13/h2H,1,3-7,13H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.339 g/mol  logS: -2.80194  SlogP: 2.12484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08053  Sterimol/B1: 2.56213  Sterimol/B2: 2.68568  Sterimol/B3: 4.36532
  Sterimol/B4: 7.42598  Sterimol/L: 12.9922 
 
 Surface and Volume Properties
  Accessible surface: 467.232  Positive charged surface: 304.728  Negative charged surface: 162.504  Volume: 230.5
  Hydrophobic surface: 315.158  Hydrophilic surface: 152.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02006003
IFLAB-ZINC03866577