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PUBCHEM-ZINC00563580

 MMsINC code: MMs02704343
Type: Neutral
Formula: C18H14N2OS
SMILES:   s1c2n(c3c(c2nc1Cc1ccccc1)cccc3)C(=O)C
InChI:   InChI=1/C18H14N2OS/c1-12(21)20-15-10-6-5-9-14(15)17-18(20)22-16(19-17)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.389 g/mol  logS: -5.04782  SlogP: 4.50187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851344  Sterimol/B1: 2.15878  Sterimol/B2: 3.64395  Sterimol/B3: 4.1188
  Sterimol/B4: 8.81715  Sterimol/L: 14.582 
 
 Surface and Volume Properties
  Accessible surface: 538.608  Positive charged surface: 284.15  Negative charged surface: 248.49  Volume: 288
  Hydrophobic surface: 485.823  Hydrophilic surface: 52.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.