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CHEMBRIDGE-ZINC00609646

 MMsINC code: MMs00633165
Type: Neutral
Formula: C18H20N2O2S
SMILES:   S=C(Nc1ccc(cc1)C(=O)C)NC(C)c1cc(OC)ccc1
InChI:   InChI=1/C18H20N2O2S/c1-12(15-5-4-6-17(11-15)22-3)19-18(23)20-16-9-7-14(8-10-16)13(2)21/h4-12H,1-3H3,(H2,19,20,23)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.436 g/mol  logS: -5.10259  SlogP: 4.0409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483707  Sterimol/B1: 2.22686  Sterimol/B2: 2.63493  Sterimol/B3: 5.00772
  Sterimol/B4: 6.56124  Sterimol/L: 19.6292 
 
 Surface and Volume Properties
  Accessible surface: 600.263  Positive charged surface: 361.803  Negative charged surface: 238.46  Volume: 319.25
  Hydrophobic surface: 452.401  Hydrophilic surface: 147.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.