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IBS-ZINC06754879

 MMsINC code: MMs01967539
Type: Neutral
Formula: C18H26N2O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C(CC)C)C(O)=O)c1ccccc1
InChI:   InChI=1/C18H26N2O5S/c1-3-13(2)16(18(22)23)19-17(21)14-9-11-20(12-10-14)26(24,25)15-7-5-4-6-8-15/h4-8,13-14,16H,3,9-12H2,1-2H3,(H,19,21)(H,22,23)/t13-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=45.8769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.481 g/mol  logS: -3.02168  SlogP: 1.7028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617215  Sterimol/B1: 2.27463  Sterimol/B2: 3.44028  Sterimol/B3: 4.45305
  Sterimol/B4: 7.41283  Sterimol/L: 17.4979 
 
 Surface and Volume Properties
  Accessible surface: 631.737  Positive charged surface: 383.001  Negative charged surface: 248.736  Volume: 352.125
  Hydrophobic surface: 433.052  Hydrophilic surface: 198.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01967540
IBS-ZINC06754879