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CHEMBRIDGE-ZINC02818831

 MMsINC code: MMs00718432
Type: Neutral
Formula: C17H20N2O5S
SMILES:   SC=1NC(C(C(OCCOC)=O)=C(N=1)C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C17H20N2O5S/c1-10-13(16(21)24-9-8-22-2)14(19-17(25)18-10)11-4-6-12(7-5-11)15(20)23-3/h4-7,14H,8-9H2,1-3H3,(H2,18,19,25)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.422 g/mol  logS: -4.3399  SlogP: 1.9624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141059  Sterimol/B1: 2.34578  Sterimol/B2: 3.31493  Sterimol/B3: 6.1007
  Sterimol/B4: 9.84744  Sterimol/L: 14.8922 
 
 Surface and Volume Properties
  Accessible surface: 613.638  Positive charged surface: 435.785  Negative charged surface: 177.853  Volume: 329.625
  Hydrophobic surface: 455.728  Hydrophilic surface: 157.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.