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PUBCHEM-ZINC06484126

 MMsINC code: MMs03760366
Type: Neutral
Formula: C17H18N2O2S
SMILES:   S(CC=C)C1=N\C(=C\c2ccc(OC)cc2)\C(=O)N1CC=C
InChI:   InChI=1/C17H18N2O2S/c1-4-10-19-16(20)15(18-17(19)22-11-5-2)12-13-6-8-14(21-3)9-7-13/h4-9,12H,1-2,10-11H2,3H3/b15-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.409 g/mol  logS: -4.71799  SlogP: 3.3395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548064  Sterimol/B1: 2.57829  Sterimol/B2: 4.20267  Sterimol/B3: 4.94056
  Sterimol/B4: 5.23242  Sterimol/L: 18.3441 
 
 Surface and Volume Properties
  Accessible surface: 590.913  Positive charged surface: 376.123  Negative charged surface: 214.79  Volume: 307.5
  Hydrophobic surface: 416.049  Hydrophilic surface: 174.864
 
 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.