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IFLAB-ZINC05145462

 MMsINC code: MMs02071624
Type: Neutral
Formula: C16H22N2O6S
SMILES:   s1c(C(OCC)=O)c(C)c(C(=O)NC(OC)=O)c1NC(=O)CCCC
InChI:   InChI=1/C16H22N2O6S/c1-5-7-8-10(19)17-14-11(13(20)18-16(22)23-4)9(3)12(25-14)15(21)24-6-2/h5-8H2,1-4H3,(H,17,19)(H,18,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.426 g/mol  logS: -4.42414  SlogP: 2.85812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390816  Sterimol/B1: 3.03206  Sterimol/B2: 3.49041  Sterimol/B3: 3.81835
  Sterimol/B4: 12.0816  Sterimol/L: 16.391 
 
 Surface and Volume Properties
  Accessible surface: 664.549  Positive charged surface: 456.863  Negative charged surface: 207.686  Volume: 335.75
  Hydrophobic surface: 466.683  Hydrophilic surface: 197.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.