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IFLAB-ZINC04569397

 MMsINC code: MMs02059756
Type: Neutral
Formula: C17H23N3O5S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCC=C)c1ccc(OC)cc1
InChI:   InChI=1/C17H23N3O5S/c1-3-10-18-16(21)17(22)19-12-13-5-4-11-20(13)26(23,24)15-8-6-14(25-2)7-9-15/h3,6-9,13H,1,4-5,10-12H2,2H3,(H,18,21)(H,19,22)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.453 g/mol  logS: -2.74257  SlogP: 0.2667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685512  Sterimol/B1: 2.83008  Sterimol/B2: 2.86671  Sterimol/B3: 4.69996
  Sterimol/B4: 6.00054  Sterimol/L: 21.686 
 
 Surface and Volume Properties
  Accessible surface: 656.698  Positive charged surface: 425.234  Negative charged surface: 231.463  Volume: 346.625
  Hydrophobic surface: 454.649  Hydrophilic surface: 202.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.