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ENAMINE-ZINC03411076

 MMsINC code: MMs01425774
Type: Neutral
Formula: C21H21N3O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)-c1oc(cc1)\C=C(/C(=O)NC1CC1)\C#
N
InChI:   InChI=1/C21H21N3O5S/c22-14-16(21(25)23-17-3-4-17)13-18-5-8-20(29-18)15-1-6-19(7-2-15)30(26,27)24-9-11-28-12-10-24/h1-2,5-8,13,17H,3-4,9-12H2,(H,23,25)/b16-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.481 g/mol  logS: -5.32796  SlogP: 2.15308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602583  Sterimol/B1: 4.23215  Sterimol/B2: 4.48681  Sterimol/B3: 5.91534
  Sterimol/B4: 6.01898  Sterimol/L: 18.6097 
 
 Surface and Volume Properties
  Accessible surface: 699.676  Positive charged surface: 426.244  Negative charged surface: 273.433  Volume: 385.5
  Hydrophobic surface: 488.888  Hydrophilic surface: 210.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.