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PUBCHEM-ZINC01988224

 MMsINC code: MMs02837824
Type: Neutral
Formula: C22H18ClN5O4S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)N(C1=O)c1ccc(cc1)C
C
InChI:   InChI=1/C22H18ClN5O4S/c1-2-14-4-8-16(9-5-14)28-20(29)18(23)19(21(28)30)26-15-6-10-17(11-7-15)33(31,32)27-22-24-12-3-13-25-22/h3-13,26H,2H2,1H3,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.936 g/mol  logS: -7.16571  SlogP: 3.38437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109035  Sterimol/B1: 3.80061  Sterimol/B2: 4.55309  Sterimol/B3: 6.33041
  Sterimol/B4: 7.09769  Sterimol/L: 19.0688 
 
 Surface and Volume Properties
  Accessible surface: 720.768  Positive charged surface: 385.037  Negative charged surface: 335.731  Volume: 409.25
  Hydrophobic surface: 510.054  Hydrophilic surface: 210.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.