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NCID-ZINC04972336

 MMsINC code: MMs02421042
Type: Neutral
Formula: C23H18N4O5S
SMILES:   S(=O)(=O)(Nc1nc(ccc1)C)c1ccc(N=Nc2c3c(cc(C(O)=O)c2O)cccc3)cc
1
InChI:   InChI=1/C23H18N4O5S/c1-14-5-4-8-20(24-14)27-33(31,32)17-11-9-16(10-12-17)25-26-21-18-7-3-2-6-15(18)13-19(22(21)28)23(29)30/h2-13,28H,1H3,(H,24,27)(H,29,30)/b26-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.486 g/mol  logS: -5.79136  SlogP: 5.16322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606106  Sterimol/B1: 3.00972  Sterimol/B2: 3.94882  Sterimol/B3: 4.87444
  Sterimol/B4: 8.19305  Sterimol/L: 17.1598 
 
 Surface and Volume Properties
  Accessible surface: 701.347  Positive charged surface: 360.391  Negative charged surface: 329.699  Volume: 400
  Hydrophobic surface: 491.136  Hydrophilic surface: 210.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02421043
NCID-ZINC04972336