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NCID-ZINC01685779

 MMsINC code: MMs02318911
Type: Neutral
Formula: C17H23NO5S
SMILES:   S1(=O)(=O)N(C(CCCCCC)C(OCC)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C17H23NO5S/c1-3-5-6-7-11-14(17(20)23-4-2)18-16(19)13-10-8-9-12-15(13)24(18,21)22/h8-10,12,14H,3-7,11H2,1-2H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.439 g/mol  logS: -5.15171  SlogP: 2.7332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12048  Sterimol/B1: 4.08011  Sterimol/B2: 4.35972  Sterimol/B3: 7.32474
  Sterimol/B4: 7.79166  Sterimol/L: 14.4638 
 
 Surface and Volume Properties
  Accessible surface: 620.855  Positive charged surface: 392.729  Negative charged surface: 228.126  Volume: 329
  Hydrophobic surface: 470.981  Hydrophilic surface: 149.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.