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NCID-ZINC05545766

 MMsINC code: MMs02473817
Type: Neutral
Formula: C21H16N6O4S
SMILES:   SC1=NC(=O)c2nc([nH]c2N1)/C(/NC(=O)c1ccc(N)cc1)=C\c1cc2OCOc2c
c1
InChI:   InChI=1/C21H16N6O4S/c22-12-4-2-11(3-5-12)19(28)23-13(7-10-1-6-14-15(8-10)31-9-30-14)17-24-16-18(25-17)26-21(32)27-20(16)29/h1-8H,9,22H2,(H,23,28)(H3,24,25,26,27,29,32)/b13-7-

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Potential Energy
Epot(MMFF94)=141.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.463 g/mol  logS: -6.06537  SlogP: 2.5002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497178  Sterimol/B1: 2.38427  Sterimol/B2: 4.24408  Sterimol/B3: 4.70964
  Sterimol/B4: 9.74026  Sterimol/L: 18.1018 
 
 Surface and Volume Properties
  Accessible surface: 688.102  Positive charged surface: 382.846  Negative charged surface: 305.257  Volume: 380.5
  Hydrophobic surface: 368.642  Hydrophilic surface: 319.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.