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CHEMBLOCK-ZINC00032666

 MMsINC code: MMs00485813
Type: Neutral
Formula: C14H14N2O2S
SMILES:   S(CC=1C(C)=C(C#N)C(=O)NC=1C)Cc1occc1
InChI:   InChI=1/C14H14N2O2S/c1-9-12(6-15)14(17)16-10(2)13(9)8-19-7-11-4-3-5-18-11/h3-5H,7-8H2,1-2H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.344 g/mol  logS: -4.2348  SlogP: 3.02308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843732  Sterimol/B1: 2.75711  Sterimol/B2: 3.37499  Sterimol/B3: 4.05909
  Sterimol/B4: 7.04293  Sterimol/L: 14.5747 
 
 Surface and Volume Properties
  Accessible surface: 501.002  Positive charged surface: 261.733  Negative charged surface: 239.269  Volume: 256
  Hydrophobic surface: 322.032  Hydrophilic surface: 178.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.