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PUBCHEM-ZINC05160945

 MMsINC code: MMs03216449
Type: Neutral
Formula: C18H16N4O5S
SMILES:   S(=O)(=O)(N)c1cc(N=Nc2c3c(ccc2O)cccc3NC(=O)C)c(O)cc1
InChI:   InChI=1/C18H16N4O5S/c1-10(23)20-13-4-2-3-11-5-7-16(25)18(17(11)13)22-21-14-9-12(28(19,26)27)6-8-15(14)24/h2-9,24-25H,1H3,(H,20,23)(H2,19,26,27)/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.415 g/mol  logS: -4.86772  SlogP: 3.2722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263961  Sterimol/B1: 2.44882  Sterimol/B2: 2.59452  Sterimol/B3: 3.43404
  Sterimol/B4: 8.93218  Sterimol/L: 14.8619 
 
 Surface and Volume Properties
  Accessible surface: 561.328  Positive charged surface: 309.065  Negative charged surface: 242.598  Volume: 336.375
  Hydrophobic surface: 341.896  Hydrophilic surface: 219.432
 
 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: 1
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Ions/Tautomers related molecules


MMs03216450
PUBCHEM-ZINC05160945