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SPECS-ZINC00986895

 MMsINC code: MMs03934886
Type: Neutral
Formula: C13H14N2O2S
SMILES:   S\1\C(=C\c2ccc(OC)cc2)\C(=O)N(C)/C/1=N/C
InChI:   InChI=1/C13H14N2O2S/c1-14-13-15(2)12(16)11(18-13)8-9-4-6-10(17-3)7-5-9/h4-8H,1-3H3/b11-8-,14-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -3.12982  SlogP: 2.2271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198846  Sterimol/B1: 2.15062  Sterimol/B2: 2.39783  Sterimol/B3: 3.09461
  Sterimol/B4: 7.48791  Sterimol/L: 15.2947 
 
 Surface and Volume Properties
  Accessible surface: 483.204  Positive charged surface: 353.974  Negative charged surface: 129.23  Volume: 246.375
  Hydrophobic surface: 399.906  Hydrophilic surface: 83.298
 
 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.