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MAYBRIDGE-ZINC00109896

 MMsINC code: MMs02133220
Type: Neutral
Formula: C16H14N2O2S
SMILES:   s1cccc1C(=O)n1nc(C)c(c1)-c1ccc(OC)cc1
InChI:   InChI=1/C16H14N2O2S/c1-11-14(12-5-7-13(20-2)8-6-12)10-18(17-11)16(19)15-4-3-9-21-15/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.366 g/mol  logS: -4.46696  SlogP: 3.61712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268819  Sterimol/B1: 2.05739  Sterimol/B2: 2.37458  Sterimol/B3: 3.69205
  Sterimol/B4: 6.52186  Sterimol/L: 18.259 
 
 Surface and Volume Properties
  Accessible surface: 528.032  Positive charged surface: 296.416  Negative charged surface: 231.616  Volume: 278.625
  Hydrophobic surface: 459.461  Hydrophilic surface: 68.571
 
 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.