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PUBCHEM-ZINC03585675

 MMsINC code: MMs03017392
Type: Neutral
Formula: C16H14N2OS
SMILES:   s1nc(\N=C\c2ccc(OC)cc2)c2cc(ccc12)C
InChI:   InChI=1/C16H14N2OS/c1-11-3-8-15-14(9-11)16(18-20-15)17-10-12-4-6-13(19-2)7-5-12/h3-10H,1-2H3/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.367 g/mol  logS: -4.69331  SlogP: 4.36392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00545268  Sterimol/B1: 1.969  Sterimol/B2: 2.3758  Sterimol/B3: 2.51219
  Sterimol/B4: 8.10642  Sterimol/L: 16.2056 
 
 Surface and Volume Properties
  Accessible surface: 530.93  Positive charged surface: 356.389  Negative charged surface: 168.913  Volume: 272.125
  Hydrophobic surface: 479.55  Hydrophilic surface: 51.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.