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PUBCHEM-ZINC04760149

 MMsINC code: MMs03166947
Type: Neutral
Formula: C19H28N2O5S
SMILES:   S(CCC(NC(=O)C(NC(OCc1ccccc1)=O)C(C)C)C(OC)=O)C
InChI:   InChI=1/C19H28N2O5S/c1-13(2)16(17(22)20-15(10-11-27-4)18(23)25-3)21-19(24)26-12-14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3,(H,20,22)(H,21,24)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.508 g/mol  logS: -4.11297  SlogP: 2.6147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101859  Sterimol/B1: 2.41993  Sterimol/B2: 4.15693  Sterimol/B3: 4.91846
  Sterimol/B4: 10.3157  Sterimol/L: 18.3984 
 
 Surface and Volume Properties
  Accessible surface: 726.906  Positive charged surface: 476.139  Negative charged surface: 250.767  Volume: 382.75
  Hydrophobic surface: 552.401  Hydrophilic surface: 174.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.