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PUBCHEM-ZINC00844654

 MMsINC code: MMs02739412
Type: Ionized
Formula: C21H17N4O4S-
SMILES:   S(=O)([O-])(=[NH])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,(H4,22,23,24,25,26,27,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.457 g/mol  logS: -4.85957  SlogP: 2.4628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738124  Sterimol/B1: 3.48065  Sterimol/B2: 3.87225  Sterimol/B3: 4.14664
  Sterimol/B4: 8.50371  Sterimol/L: 18.9158 
 
 Surface and Volume Properties
  Accessible surface: 684.183  Positive charged surface: 354.787  Negative charged surface: 329.396  Volume: 374.875
  Hydrophobic surface: 497.717  Hydrophilic surface: 186.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs02739411
PUBCHEM-ZINC00844654