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PUBCHEM-ZINC06735247

 MMsINC code: MMs03849554
Type: Neutral
Formula: C18H19N3O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)-c1oc(cc1)\C=C(/C(=O)NCCCOC)\C#N
InChI:   InChI=1/C18H19N3O5S/c1-25-10-2-9-21-18(22)14(12-19)11-15-5-8-17(26-15)13-3-6-16(7-4-13)27(20,23)24/h3-8,11H,2,9-10H2,1H3,(H,21,22)(H2,20,23,24)/b14-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.432 g/mol  logS: -5.14156  SlogP: 1.65368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107444  Sterimol/B1: 2.86156  Sterimol/B2: 3.16849  Sterimol/B3: 3.28189
  Sterimol/B4: 8.14005  Sterimol/L: 21.3894 
 
 Surface and Volume Properties
  Accessible surface: 663.286  Positive charged surface: 404.722  Negative charged surface: 258.564  Volume: 351
  Hydrophobic surface: 432.705  Hydrophilic surface: 230.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03849555
PUBCHEM-ZINC06735247