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CHEMDIV-ZINC00116855

MMsINC code: MMs00833669

Type: Neutral
Formula: C14H16N4O4S
SMILES:   S(=O)(=O)(N(CC(=O)N)c1nc(cc(OC)n1)C)c1ccccc1
InChI:   InChI=1/C14H16N4O4S/c1-10-8-13(22-2)17-14(16-10)18(9-12(15)19)23(20,21)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H2,15,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=18.1854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.372 g/mol  logS: -3.58049  SlogP: 0.47422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209159  Sterimol/B1: 2.13822  Sterimol/B2: 5.71677  Sterimol/B3: 5.73288
  Sterimol/B4: 6.70371  Sterimol/L: 13.3255 
 
 Surface and Volume Properties
  Accessible surface: 542.418  Positive charged surface: 333.005  Negative charged surface: 209.413  Volume: 291.5
  Hydrophobic surface: 371.491  Hydrophilic surface: 170.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.