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PUBCHEM-ZINC01554725

MMsINC code: MMs02814339

Type: Neutral
Formula: C17H22N2O4S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1CC)c1cc(cc(c1)C)C
InChI:   InChI=1/C17H22N2O4S/c1-4-14-15(21)18-17(22)19(10-23-6-5-20)16(14)24-13-8-11(2)7-12(3)9-13/h7-9,20H,4-6,10H2,1-3H3,(H,18,21,22)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.6717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.439 g/mol  logS: -4.60317  SlogP: 2.53534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313653  Sterimol/B1: 2.42917  Sterimol/B2: 2.98365  Sterimol/B3: 7.38569
  Sterimol/B4: 8.34818  Sterimol/L: 13.7589 
 
 Surface and Volume Properties
  Accessible surface: 586.882  Positive charged surface: 379.196  Negative charged surface: 207.686  Volume: 327.75
  Hydrophobic surface: 389.793  Hydrophilic surface: 197.089
 
 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.