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PUBCHEM-ZINC01988255

 MMsINC code: MMs02837855
Type: Neutral
Formula: C23H18ClN5O6S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)N(C1=O)c1cc(ccc1)C
(OCC)=O
InChI:   InChI=1/C23H18ClN5O6S/c1-2-35-22(32)14-5-3-6-16(13-14)29-20(30)18(24)19(21(29)31)27-15-7-9-17(10-8-15)36(33,34)28-23-25-11-4-12-26-23/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)=74.0293 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: 0.0746823  Sterimol/B1: 4.20069  Sterimol/B2: 4.45864  Sterimol/B3: 6.70128
  Sterimol/B4: 7.03459  Sterimol/L: 20.7985 
 
 Surface and Volume Properties
  Accessible surface: 770.232  Positive charged surface: 419.065  Negative charged surface: 351.167  Volume: 435.5
  Hydrophobic surface: 522.741  Hydrophilic surface: 247.491
 
 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.