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PEAKDALE-ZINC01501398

 MMsINC code: MMs02612248
Type: Neutral
Formula: C16H15N3O4S
SMILES:   S(=O)(=O)(N(C)c1nc(cc(n1)C)C)c1cc2C=CC(Oc2cc1)=O
InChI:   InChI=1/C16H15N3O4S/c1-10-8-11(2)18-16(17-10)19(3)24(21,22)13-5-6-14-12(9-13)4-7-15(20)23-14/h4-9H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.379 g/mol  logS: -4.6398  SlogP: 1.85074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146036  Sterimol/B1: 2.07252  Sterimol/B2: 2.95171  Sterimol/B3: 5.58121
  Sterimol/B4: 7.95116  Sterimol/L: 15.2086 
 
 Surface and Volume Properties
  Accessible surface: 551.403  Positive charged surface: 315.467  Negative charged surface: 235.936  Volume: 300.25
  Hydrophobic surface: 419.685  Hydrophilic surface: 131.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.