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PUBCHEM-ZINC01845059

MMsINC code: MMs02823557

Type: Neutral
Formula: C14H20N2O4S
SMILES:   S(CNC(Oc1cc(ccc1)C(C)C)=O)CNC(OC)=O
InChI:   InChI=1/C14H20N2O4S/c1-10(2)11-5-4-6-12(7-11)20-14(18)16-9-21-8-15-13(17)19-3/h4-7,10H,8-9H2,1-3H3,(H,15,17)(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=4.96816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.39 g/mol  logS: -3.72889  SlogP: 2.9026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313745  Sterimol/B1: 2.10069  Sterimol/B2: 2.37479  Sterimol/B3: 4.80613
  Sterimol/B4: 6.29567  Sterimol/L: 19.6045 
 
 Surface and Volume Properties
  Accessible surface: 596  Positive charged surface: 408.375  Negative charged surface: 187.626  Volume: 295.25
  Hydrophobic surface: 379.892  Hydrophilic surface: 216.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.