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NCID-ZINC04522193

 MMsINC code: MMs02389012
Type: Neutral
Formula: C19H15N5O9S4
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(N=Nc2c(O)c3c(cc2S(O)(=O)=O)cc(S(O)(=O
)=O)cc3N)cc1
InChI:   InChI=1/C19H15N5O9S4/c20-14-9-13(36(28,29)30)7-10-8-15(37(31,32)33)17(18(25)16(10)14)23-22-11-1-3-12(4-2-11)35(26,27)24-19-21-5-6-34-19/h1-9,25H,20H2,(H,21,24)(H,28,29,30)(H,31,32,33)/b23-22+

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Potential Energy
Epot(MMFF94)=90.1439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 585.619 g/mol  logS: -5.74784  SlogP: 2.1623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490598  Sterimol/B1: 2.58452  Sterimol/B2: 3.96155  Sterimol/B3: 5.30914
  Sterimol/B4: 8.67477  Sterimol/L: 19.8969 
 
 Surface and Volume Properties
  Accessible surface: 746.514  Positive charged surface: 338.067  Negative charged surface: 398.429  Volume: 423.625
  Hydrophobic surface: 338.27  Hydrophilic surface: 408.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02389013
NCID-ZINC04522193