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CHEMBRIDGE-ZINC00444530

 MMsINC code: MMs00617121
Type: Neutral
Formula: C16H14N2OS
SMILES:   s1c2c(nc1-c1cc(NC(=O)CC)ccc1)cccc2
InChI:   InChI=1/C16H14N2OS/c1-2-15(19)17-12-7-5-6-11(10-12)16-18-13-8-3-4-9-14(13)20-16/h3-10H,2H2,1H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.367 g/mol  logS: -5.16687  SlogP: 4.3118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125392  Sterimol/B1: 2.08915  Sterimol/B2: 2.56313  Sterimol/B3: 3.20214
  Sterimol/B4: 8.5644  Sterimol/L: 15.792 
 
 Surface and Volume Properties
  Accessible surface: 525.698  Positive charged surface: 305.359  Negative charged surface: 220.339  Volume: 267.875
  Hydrophobic surface: 436.316  Hydrophilic surface: 89.382
 
 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.