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IFLAB-ZINC04569396

 MMsINC code: MMs02059755
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5385 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: 0.0696647  Sterimol/B1: 2.5377  Sterimol/B2: 2.57477  Sterimol/B3: 5.62549
  Sterimol/B4: 10.776  Sterimol/L: 16.8958 
 
 Surface and Volume Properties
  Accessible surface: 647.72  Positive charged surface: 421.019  Negative charged surface: 226.701  Volume: 349.125
  Hydrophobic surface: 426.46  Hydrophilic surface: 221.26
 
 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.