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PUBCHEM-ZINC05333383

 MMsINC code: MMs03242587
Type: Ionized
Formula: C16H20NO7S-
SMILES:   s1c(C(OCC)=O)c(C)c(C(OCC)=O)c1NC(=O)CCCC(=O)[O-]
InChI:   InChI=1/C16H21NO7S/c1-4-23-15(21)12-9(3)13(16(22)24-5-2)25-14(12)17-10(18)7-6-8-11(19)20/h4-8H2,1-3H3,(H,17,18)(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.402 g/mol  logS: -3.50515  SlogP: 1.26862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201479  Sterimol/B1: 2.44553  Sterimol/B2: 2.57339  Sterimol/B3: 2.7882
  Sterimol/B4: 13.3471  Sterimol/L: 16.6135 
 
 Surface and Volume Properties
  Accessible surface: 645.516  Positive charged surface: 407.8  Negative charged surface: 237.715  Volume: 329
  Hydrophobic surface: 407.284  Hydrophilic surface: 238.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03242586
PUBCHEM-ZINC05333383