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PUBCHEM-ZINC05962739

MMsINC code: MMs03463005

Type: Ionized
Formula: C19H27N2O5S-
SMILES:   S(C(NC(=O)C(NC(OC(C)(C)C)=O)CC(C)C)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C19H28N2O5S/c1-12(2)11-14(20-18(25)26-19(3,4)5)15(22)21-16(17(23)24)27-13-9-7-6-8-10-13/h6-10,12,14,16H,11H2,1-5H3,(H,20,25)(H,21,22)(H,23,24)/p-1/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.2145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.5 g/mol  logS: -5.50631  SlogP: 1.9103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960501  Sterimol/B1: 2.16366  Sterimol/B2: 2.40997  Sterimol/B3: 6.59633
  Sterimol/B4: 9.06481  Sterimol/L: 18.0661 
 
 Surface and Volume Properties
  Accessible surface: 692.363  Positive charged surface: 418.034  Negative charged surface: 274.329  Volume: 382.25
  Hydrophobic surface: 449.315  Hydrophilic surface: 243.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03463004
PUBCHEM-ZINC05962739