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PUBCHEM-ZINC01414621

 MMsINC code: MMs02803207
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)=48.0959 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: 0.0608385  Sterimol/B1: 2.81882  Sterimol/B2: 4.81326  Sterimol/B3: 5.03355
  Sterimol/B4: 5.50062  Sterimol/L: 18.9998 
 
 Surface and Volume Properties
  Accessible surface: 640.484  Positive charged surface: 366.41  Negative charged surface: 274.075  Volume: 340.375
  Hydrophobic surface: 377.989  Hydrophilic surface: 262.495
 
 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.