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IBS-ZINC06669903

 MMsINC code: MMs01965279
Type: Neutral
Formula: C14H18N2O5S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(=O)N)c1NC(=O)C(OCC)=O
InChI:   InChI=1/C14H18N2O5S/c1-4-20-13(19)11(18)16-12-9(10(15)17)7-5-14(2,3)21-6-8(7)22-12/h4-6H2,1-3H3,(H2,15,17)(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.373 g/mol  logS: -3.64689  SlogP: 1.46627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363412  Sterimol/B1: 3.13945  Sterimol/B2: 3.22112  Sterimol/B3: 3.60529
  Sterimol/B4: 6.55895  Sterimol/L: 17.9827 
 
 Surface and Volume Properties
  Accessible surface: 560.319  Positive charged surface: 361.793  Negative charged surface: 198.525  Volume: 287.125
  Hydrophobic surface: 297.324  Hydrophilic surface: 262.995
 
 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.