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IBS-ZINC00713338

 MMsINC code: MMs01757442
Type: Neutral
Formula: C14H14N2O2S
SMILES:   S=C1N\C(=C\c2ccc(OC)cc2)\C(=O)N1CC=C
InChI:   InChI=1/C14H14N2O2S/c1-3-8-16-13(17)12(15-14(16)19)9-10-4-6-11(18-2)7-5-10/h3-7,9H,1,8H2,2H3,(H,15,19)/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.344 g/mol  logS: -4.15533  SlogP: 1.9388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632597  Sterimol/B1: 2.61798  Sterimol/B2: 3.11631  Sterimol/B3: 3.86284
  Sterimol/B4: 5.78614  Sterimol/L: 15.5235 
 
 Surface and Volume Properties
  Accessible surface: 503.49  Positive charged surface: 303.896  Negative charged surface: 199.594  Volume: 258
  Hydrophobic surface: 327.301  Hydrophilic surface: 176.189
 
 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.