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ENAMINE-ZINC06509188

 MMsINC code: MMs01665559
Type: Neutral
Formula: C17H14N2OS
SMILES:   s1c2c(nc1-c1ccccc1NC(=O)C1CC1)cccc2
InChI:   InChI=1/C17H14N2OS/c20-16(11-9-10-11)18-13-6-2-1-5-12(13)17-19-14-7-3-4-8-15(14)21-17/h1-8,11H,9-10H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.378 g/mol  logS: -5.2666  SlogP: 4.3118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306878  Sterimol/B1: 2.53114  Sterimol/B2: 2.96297  Sterimol/B3: 3.13377
  Sterimol/B4: 9.59688  Sterimol/L: 14.0381 
 
 Surface and Volume Properties
  Accessible surface: 525.119  Positive charged surface: 303.59  Negative charged surface: 221.528  Volume: 281.5
  Hydrophobic surface: 434.444  Hydrophilic surface: 90.675
 
 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.