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MDPI-ZINC03848734

 MMsINC code: MMs02181973
Type: Neutral
Formula: C14H16N4O4S
SMILES:   S(=O)(=O)(NC(=O)Nc1nc(cc(OC)n1)C)c1ccccc1C
InChI:   InChI=1/C14H16N4O4S/c1-9-6-4-5-7-11(9)23(20,21)18-14(19)17-13-15-10(2)8-12(16-13)22-3/h4-8H,1-3H3,(H2,15,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-24.9714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.372 g/mol  logS: -3.81524  SlogP: 1.61244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115571  Sterimol/B1: 1.969  Sterimol/B2: 3.27243  Sterimol/B3: 5.46676
  Sterimol/B4: 7.88841  Sterimol/L: 14.2908 
 
 Surface and Volume Properties
  Accessible surface: 548.875  Positive charged surface: 341.34  Negative charged surface: 207.536  Volume: 290.25
  Hydrophobic surface: 394.387  Hydrophilic surface: 154.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.