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PUBCHEM-ZINC00844654

 MMsINC code: MMs02739411
Type: Neutral
Formula: C21H18N4O4S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)/C(/NC(=O)c2ccccc2)=C/c2ccncc2)cc1
InChI:   InChI=1/C21H18N4O4S/c22-30(28,29)18-8-6-17(7-9-18)24-21(27)19(14-15-10-12-23-13-11-15)25-20(26)16-4-2-1-3-5-16/h1-14H,(H,24,27)(H,25,26)(H2,22,28,29)/b19-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.465 g/mol  logS: -4.83518  SlogP: 2.1386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053173  Sterimol/B1: 3.52675  Sterimol/B2: 3.55799  Sterimol/B3: 4.07627
  Sterimol/B4: 9.82286  Sterimol/L: 17.3211 
 
 Surface and Volume Properties
  Accessible surface: 665.959  Positive charged surface: 381.02  Negative charged surface: 284.938  Volume: 371.25
  Hydrophobic surface: 467.584  Hydrophilic surface: 198.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02739412
PUBCHEM-ZINC00844654