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IBS-ZINC02422363

 MMsINC code: MMs01858899
Type: Neutral
Formula: C18H26N2O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C(C)C)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C18H26N2O5S/c1-12(2)16(18(22)23)19-17(21)14-8-10-20(11-9-14)26(24,25)15-6-4-13(3)5-7-15/h4-7,12,14,16H,8-11H2,1-3H3,(H,19,21)(H,22,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.481 g/mol  logS: -2.98038  SlogP: 1.62112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110285  Sterimol/B1: 2.09993  Sterimol/B2: 3.47444  Sterimol/B3: 4.48201
  Sterimol/B4: 8.52678  Sterimol/L: 15.8273 
 
 Surface and Volume Properties
  Accessible surface: 626.667  Positive charged surface: 393.492  Negative charged surface: 233.175  Volume: 351
  Hydrophobic surface: 429.786  Hydrophilic surface: 196.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01858900
IBS-ZINC02422363