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PUBCHEM-ZINC01988345

 MMsINC code: MMs02837943
Type: Neutral
Formula: C23H20ClN5O4S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3nc(cc(n3)C)C)cc2)C(=O)N(Cc2ccccc2)
C1=O
InChI:   InChI=1/C23H20ClN5O4S/c1-14-12-15(2)26-23(25-14)28-34(32,33)18-10-8-17(9-11-18)27-20-19(24)21(30)29(22(20)31)13-16-6-4-3-5-7-16/h3-12,27H,13H2,1-2H3,(H,25,26,28)

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Potential Energy
Epot(MMFF94)=35.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.963 g/mol  logS: -6.74739  SlogP: 3.70084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101352  Sterimol/B1: 2.14052  Sterimol/B2: 5.2539  Sterimol/B3: 6.38659
  Sterimol/B4: 7.23599  Sterimol/L: 18.9695 
 
 Surface and Volume Properties
  Accessible surface: 743.867  Positive charged surface: 380.224  Negative charged surface: 363.642  Volume: 429.125
  Hydrophobic surface: 554.609  Hydrophilic surface: 189.258
 
 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.