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NCID-ZINC01555298

 MMsINC code: MMs02219046
Type: Neutral
Formula: C13H19NO4S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C13H19NO4S/c1-4-14(5-2)19(16,17)12-9-7-11(8-10-12)13(15)18-6-3/h7-10H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.364 g/mol  logS: -2.6618  SlogP: 1.8938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622113  Sterimol/B1: 2.47109  Sterimol/B2: 2.56827  Sterimol/B3: 5.15465
  Sterimol/B4: 6.53334  Sterimol/L: 16.244 
 
 Surface and Volume Properties
  Accessible surface: 518.753  Positive charged surface: 327.373  Negative charged surface: 191.38  Volume: 267.75
  Hydrophobic surface: 362.325  Hydrophilic surface: 156.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.