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IBS-ZINC06662667

 MMsINC code: MMs01963054
Type: Neutral
Formula: C19H29N3O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C(=O)NC(C)C)C)c1ccc(OC)cc1
InChI:   InChI=1/C19H29N3O5S/c1-13(2)20-18(23)14(3)21-19(24)15-9-11-22(12-10-15)28(25,26)17-7-5-16(27-4)6-8-17/h5-8,13-15H,9-12H2,1-4H3,(H,20,23)(H,21,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.523 g/mol  logS: -2.98445  SlogP: 1.1252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466268  Sterimol/B1: 2.48449  Sterimol/B2: 3.47637  Sterimol/B3: 5.27524
  Sterimol/B4: 5.73983  Sterimol/L: 22.051 
 
 Surface and Volume Properties
  Accessible surface: 700.961  Positive charged surface: 476.333  Negative charged surface: 224.628  Volume: 386.375
  Hydrophobic surface: 509.703  Hydrophilic surface: 191.258
 
 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.