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PUBCHEM-ZINC06735247

 MMsINC code: MMs03849555
Type: Ionized
Formula: C18H18N3O5S-
SMILES:   S(=O)([O-])(=[NH])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,(H3,20,21,22,23,24)/p-1/b14-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.424 g/mol  logS: -5.16595  SlogP: 1.97788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100737  Sterimol/B1: 2.95785  Sterimol/B2: 3.43354  Sterimol/B3: 3.6482
  Sterimol/B4: 7.95139  Sterimol/L: 21.2939 
 
 Surface and Volume Properties
  Accessible surface: 665.545  Positive charged surface: 379.029  Negative charged surface: 286.516  Volume: 348.375
  Hydrophobic surface: 455.701  Hydrophilic surface: 209.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs03849554
PUBCHEM-ZINC06735247