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IFLAB-ZINC05145473

 MMsINC code: MMs02071633
Type: Neutral
Formula: C14H18N2O6S
SMILES:   s1c(C(OCC)=O)c(C)c(C(=O)NC(OCC)=O)c1NC(=O)C
InChI:   InChI=1/C14H18N2O6S/c1-5-21-13(19)10-7(3)9(12(23-10)15-8(4)17)11(18)16-14(20)22-6-2/h5-6H2,1-4H3,(H,15,17)(H,16,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.372 g/mol  logS: -3.51914  SlogP: 2.07792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480464  Sterimol/B1: 2.6866  Sterimol/B2: 3.72827  Sterimol/B3: 4.73619
  Sterimol/B4: 7.85934  Sterimol/L: 18.472 
 
 Surface and Volume Properties
  Accessible surface: 608.247  Positive charged surface: 382.9  Negative charged surface: 225.347  Volume: 299.25
  Hydrophobic surface: 403.832  Hydrophilic surface: 204.415
 
 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.