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PUBCHEM-ZINC06522612

 MMsINC code: MMs03780894
Type: Neutral
Formula: C18H26N2O5S2
SMILES:   S1CC(N(S(=O)(=O)c2ccc(cc2)C)CC1)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C18H26N2O5S2/c1-12(2)10-15(18(22)23)19-17(21)16-11-26-9-8-20(16)27(24,25)14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.547 g/mol  logS: -4.64091  SlogP: 1.71662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209046  Sterimol/B1: 2.1134  Sterimol/B2: 4.42156  Sterimol/B3: 5.12408
  Sterimol/B4: 8.94704  Sterimol/L: 15.0073 
 
 Surface and Volume Properties
  Accessible surface: 617.085  Positive charged surface: 389.106  Negative charged surface: 227.979  Volume: 369.875
  Hydrophobic surface: 409.414  Hydrophilic surface: 207.671
 
 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


MMs03780895
PUBCHEM-ZINC06522612