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PUBCHEM-ZINC01414620

 MMsINC code: MMs02803206
Type: Neutral
Formula: C18H16N4O5S
SMILES:   S(=O)(=O)(NC1=NC(=O)/C(/N1)=C\C(=O)c1cc(OC)ccc1)c1ccc(N)cc1
InChI:   InChI=1/C18H16N4O5S/c1-27-13-4-2-3-11(9-13)16(23)10-15-17(24)21-18(20-15)22-28(25,26)14-7-5-12(19)6-8-14/h2-10H,19H2,1H3,(H2,20,21,22,24)/b15-10+

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Potential Energy
Epot(MMFF94)=75.0463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.415 g/mol  logS: -4.72408  SlogP: 0.8083  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.04485  Sterimol/B1: 3.81801  Sterimol/B2: 3.90534  Sterimol/B3: 3.96497
  Sterimol/B4: 6.28116  Sterimol/L: 18.6075 
 
 Surface and Volume Properties
  Accessible surface: 629.791  Positive charged surface: 374.133  Negative charged surface: 255.658  Volume: 339.625
  Hydrophobic surface: 374.116  Hydrophilic surface: 255.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.