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IFLAB-ZINC04569448

 MMsINC code: MMs02059792
Type: Neutral
Formula: C17H23N3O5S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NC1CC1)c1ccc(OC)cc1
InChI:   InChI=1/C17H23N3O5S/c1-25-14-6-8-15(9-7-14)26(23,24)20-10-2-3-13(20)11-18-16(21)17(22)19-12-4-5-12/h6-9,12-13H,2-5,10-11H2,1H3,(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)=73.8525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.453 g/mol  logS: -2.79872  SlogP: 0.2431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073248  Sterimol/B1: 3.14099  Sterimol/B2: 3.15977  Sterimol/B3: 4.63627
  Sterimol/B4: 6.34806  Sterimol/L: 20.5476 
 
 Surface and Volume Properties
  Accessible surface: 642.143  Positive charged surface: 425.592  Negative charged surface: 216.551  Volume: 345.25
  Hydrophobic surface: 458.145  Hydrophilic surface: 183.998
 
 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.