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NCID-ZINC01748019

 MMsINC code: MMs02361342
Type: Neutral
Formula: C13H20N2O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C(OCCN(CC)CC)=O
InChI:   InChI=1/C13H20N2O4S/c1-3-15(4-2)9-10-19-13(16)11-5-7-12(8-6-11)20(14,17)18/h5-8H,3-4,9-10H2,1-2H3,(H2,14,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.379 g/mol  logS: -2.54553  SlogP: 0.8326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572453  Sterimol/B1: 2.4596  Sterimol/B2: 4.18113  Sterimol/B3: 4.34285
  Sterimol/B4: 5.4615  Sterimol/L: 15.8866 
 
 Surface and Volume Properties
  Accessible surface: 541.998  Positive charged surface: 341.03  Negative charged surface: 200.968  Volume: 277.875
  Hydrophobic surface: 335.4  Hydrophilic surface: 206.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02361343
NCID-ZINC01748019