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NCID-ZINC05596497

 MMsINC code: MMs02478555
Type: Neutral
Formula: C21H18N6O4S
SMILES:   S(=O)(=O)(N)c1ccc(NC2=NN=C(\C=C\c3c4c(ccc3O)cccc4)C(=O)N2N)c
c1
InChI:   InChI=1/C21H18N6O4S/c22-27-20(29)18(11-10-17-16-4-2-1-3-13(16)5-12-19(17)28)25-26-21(27)24-14-6-8-15(9-7-14)32(23,30)31/h1-12,28H,22H2,(H,24,26)(H2,23,30,31)/b11-10+

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Potential Energy
Epot(MMFF94)=133.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.479 g/mol  logS: -6.59334  SlogP: 1.746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362101  Sterimol/B1: 2.37529  Sterimol/B2: 2.46776  Sterimol/B3: 4.76355
  Sterimol/B4: 9.42058  Sterimol/L: 18.9994 
 
 Surface and Volume Properties
  Accessible surface: 704.938  Positive charged surface: 371.251  Negative charged surface: 323.306  Volume: 384.375
  Hydrophobic surface: 387.711  Hydrophilic surface: 317.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02478556
NCID-ZINC05596497