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PUBCHEM-ZINC05137999

 MMsINC code: MMs03210012
Type: Neutral
Formula: C18H16N4O5S
SMILES:   S(O)(=O)(=O)c1cc2c(ccc(N)c2)c(O)c1N=Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C18H16N4O5S/c1-10(23)20-13-3-5-14(6-4-13)21-22-17-16(28(25,26)27)9-11-8-12(19)2-7-15(11)18(17)24/h2-9,24H,19H2,1H3,(H,20,23)(H,25,26,27)/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.415 g/mol  logS: -4.77401  SlogP: 3.1824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00735288  Sterimol/B1: 2.50927  Sterimol/B2: 3.66051  Sterimol/B3: 4.70444
  Sterimol/B4: 6.09576  Sterimol/L: 19.9199 
 
 Surface and Volume Properties
  Accessible surface: 622.17  Positive charged surface: 340.316  Negative charged surface: 271.307  Volume: 338.875
  Hydrophobic surface: 374.251  Hydrophilic surface: 247.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1
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Ions/Tautomers related molecules


MMs03210013
PUBCHEM-ZINC05137999