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PUBCHEM-ZINC01988512

 MMsINC code: MMs02838047
Type: Neutral
Formula: C22H17Cl2N5O4S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3nc(ccn3)C)cc2)C(=O)N(C1=O)c1cc(Cl)
ccc1C
InChI:   InChI=1/C22H17Cl2N5O4S/c1-12-3-4-14(23)11-17(12)29-20(30)18(24)19(21(29)31)27-15-5-7-16(8-6-15)34(32,33)28-22-25-10-9-13(2)26-22/h3-11,27H,1-2H3,(H,25,26,28)

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Potential Energy
Epot(MMFF94)=71.2115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.381 g/mol  logS: -7.38472  SlogP: 4.09224  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113428  Sterimol/B1: 4.67276  Sterimol/B2: 5.49794  Sterimol/B3: 5.66726
  Sterimol/B4: 7.36658  Sterimol/L: 18.1866 
 
 Surface and Volume Properties
  Accessible surface: 749.412  Positive charged surface: 336.667  Negative charged surface: 412.745  Volume: 426.375
  Hydrophobic surface: 568.37  Hydrophilic surface: 181.042
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.