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MAYBRIDGE-ZINC01040050

 MMsINC code: MMs02153525
Type: Neutral
Formula: C19H16N4O4S
SMILES:   S(=O)(=O)(C)c1ccc(N2c3nc[nH]c3C(=O)N(Cc3ccccc3)C2=O)cc1
InChI:   InChI=1/C19H16N4O4S/c1-28(26,27)15-9-7-14(8-10-15)23-17-16(20-12-21-17)18(24)22(19(23)25)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=62.8574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.427 g/mol  logS: -4.52677  SlogP: 2.9937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093399  Sterimol/B1: 3.38811  Sterimol/B2: 3.63596  Sterimol/B3: 3.97325
  Sterimol/B4: 8.97436  Sterimol/L: 16.1257 
 
 Surface and Volume Properties
  Accessible surface: 618.242  Positive charged surface: 351.957  Negative charged surface: 266.286  Volume: 343.375
  Hydrophobic surface: 446.459  Hydrophilic surface: 171.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.