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NCID-ZINC04760581

MMsINC code: MMs02401449

Type: Neutral
Formula: C18H26N2O5S
SMILES:   S(CCC(NC(=O)C(NC(OCc1ccccc1)=O)CCC)C(O)=O)C
InChI:   InChI=1/C18H26N2O5S/c1-3-7-14(16(21)19-15(17(22)23)10-11-26-2)20-18(24)25-12-13-8-5-4-6-9-13/h4-6,8-9,14-15H,3,7,10-12H2,1-2H3,(H,19,21)(H,20,24)(H,22,23)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.2655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.481 g/mol  logS: -4.01409  SlogP: 2.6704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595543  Sterimol/B1: 2.15306  Sterimol/B2: 2.75019  Sterimol/B3: 5.05348
  Sterimol/B4: 10.1485  Sterimol/L: 19.52 
 
 Surface and Volume Properties
  Accessible surface: 698.704  Positive charged surface: 432.399  Negative charged surface: 266.306  Volume: 363.625
  Hydrophobic surface: 466.511  Hydrophilic surface: 232.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02401450
NCID-ZINC04760581