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IFLAB-ZINC04357234

 MMsINC code: MMs02046756
Type: Neutral
Formula: C16H23N3O6S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCC)c1ccc(OC)cc1
InChI:   InChI=1/C16H23N3O6S/c1-3-17-15(20)16(21)18-11-14-19(9-4-10-25-14)26(22,23)13-7-5-12(24-2)6-8-13/h5-8,14H,3-4,9-11H2,1-2H3,(H,17,20)(H,18,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.441 g/mol  logS: -2.39515  SlogP: -0.3154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10854  Sterimol/B1: 2.71664  Sterimol/B2: 3.82311  Sterimol/B3: 4.41126
  Sterimol/B4: 9.42064  Sterimol/L: 17.7108 
 
 Surface and Volume Properties
  Accessible surface: 620.889  Positive charged surface: 446.855  Negative charged surface: 174.034  Volume: 339.625
  Hydrophobic surface: 471.513  Hydrophilic surface: 149.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.