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PUBCHEM-ZINC01988234

 MMsINC code: MMs02837834
Type: Neutral
Formula: C23H18ClN5O6S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)N(C1=O)c1ccc(cc1)C
(OCC)=O
InChI:   InChI=1/C23H18ClN5O6S/c1-2-35-22(32)14-4-8-16(9-5-14)29-20(30)18(24)19(21(29)31)27-15-6-10-17(11-7-15)36(33,34)28-23-25-12-3-13-26-23/h3-13,27H,2H2,1H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.945 g/mol  logS: -6.88551  SlogP: 2.9987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112408  Sterimol/B1: 2.24512  Sterimol/B2: 3.80908  Sterimol/B3: 6.85031
  Sterimol/B4: 9.64439  Sterimol/L: 19.8099 
 
 Surface and Volume Properties
  Accessible surface: 777.453  Positive charged surface: 419.833  Negative charged surface: 357.621  Volume: 435.75
  Hydrophobic surface: 526.795  Hydrophilic surface: 250.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: no related molecules available.