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IFLAB-ZINC05145422

 MMsINC code: MMs02071592
Type: Neutral
Formula: C15H18N2O6S
SMILES:   s1c(C(OCC)=O)c(C)c(C(=O)NC)c1NC(=O)C=1OCCOC=1
InChI:   InChI=1/C15H18N2O6S/c1-4-22-15(20)11-8(2)10(13(19)16-3)14(24-11)17-12(18)9-7-21-5-6-23-9/h7H,4-6H2,1-3H3,(H,16,19)(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.383 g/mol  logS: -3.24912  SlogP: 1.41952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284136  Sterimol/B1: 2.12643  Sterimol/B2: 2.797  Sterimol/B3: 3.49748
  Sterimol/B4: 10.0861  Sterimol/L: 17.0013 
 
 Surface and Volume Properties
  Accessible surface: 604.577  Positive charged surface: 408.767  Negative charged surface: 195.81  Volume: 306.875
  Hydrophobic surface: 448.131  Hydrophilic surface: 156.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.