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PUBCHEM-ZINC00041502

 MMsINC code: MMs02628922
Type: Neutral
Formula: C14H16N2O5S
SMILES:   S1CC(N(C(=O)Nc2ccccc2)C1C(OC)=O)C(OC)=O
InChI:   InChI=1/C14H16N2O5S/c1-20-12(17)10-8-22-11(13(18)21-2)16(10)14(19)15-9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3,(H,15,19)/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.357 g/mol  logS: -3.15999  SlogP: 1.308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142209  Sterimol/B1: 2.24513  Sterimol/B2: 3.36202  Sterimol/B3: 3.93982
  Sterimol/B4: 9.11196  Sterimol/L: 12.8858 
 
 Surface and Volume Properties
  Accessible surface: 538.08  Positive charged surface: 364.058  Negative charged surface: 174.022  Volume: 281.875
  Hydrophobic surface: 425.937  Hydrophilic surface: 112.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.