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IBS-ZINC06759294

 MMsINC code: MMs01969501
Type: Neutral
Formula: C13H16N2O5S
SMILES:   s1c2N(C)C(=O)N(CCO)C(=O)c2c(C)c1C(OCC)=O
InChI:   InChI=1/C13H16N2O5S/c1-4-20-12(18)9-7(2)8-10(17)15(5-6-16)13(19)14(3)11(8)21-9/h16H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.346 g/mol  logS: -2.51072  SlogP: 1.23752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397922  Sterimol/B1: 2.98418  Sterimol/B2: 3.30727  Sterimol/B3: 4.28168
  Sterimol/B4: 5.43354  Sterimol/L: 16.2961 
 
 Surface and Volume Properties
  Accessible surface: 519.572  Positive charged surface: 370.835  Negative charged surface: 148.738  Volume: 268.875
  Hydrophobic surface: 375.968  Hydrophilic surface: 143.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.