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IFLAB-ZINC04357229

 MMsINC code: MMs02046755
Type: Neutral
Formula: C18H27N3O6S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCCCC)c1ccc(OC)cc1
InChI:   InChI=1/C18H27N3O6S/c1-3-4-10-19-17(22)18(23)20-13-16-21(11-5-12-27-16)28(24,25)15-8-6-14(26-2)7-9-15/h6-9,16H,3-5,10-13H2,1-2H3,(H,19,22)(H,20,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.495 g/mol  logS: -3.11214  SlogP: 0.4648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747496  Sterimol/B1: 3.98982  Sterimol/B2: 4.3131  Sterimol/B3: 4.37223
  Sterimol/B4: 8.80225  Sterimol/L: 19.5843 
 
 Surface and Volume Properties
  Accessible surface: 684.104  Positive charged surface: 500.977  Negative charged surface: 183.127  Volume: 373.25
  Hydrophobic surface: 534.722  Hydrophilic surface: 149.382
 
 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.