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CHEMBRIDGE-ZINC05023812

 MMsINC code: MMs00828384
Type: Neutral
Formula: C13H14N2OS
SMILES:   S1\C(=C\c2c(cc(cc2C)C)C)\C(=O)NC1=N
InChI:   InChI=1/C13H14N2OS/c1-7-4-8(2)10(9(3)5-7)6-11-12(16)15-13(14)17-11/h4-6H,1-3H3,(H2,14,15,16)/b11-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -4.71318  SlogP: 2.75053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110382  Sterimol/B1: 2.7007  Sterimol/B2: 3.26142  Sterimol/B3: 3.99973
  Sterimol/B4: 5.81791  Sterimol/L: 14.0731 
 
 Surface and Volume Properties
  Accessible surface: 450.362  Positive charged surface: 259.307  Negative charged surface: 191.055  Volume: 234.625
  Hydrophobic surface: 285.299  Hydrophilic surface: 165.063
 
 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.