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PUBCHEM-ZINC02982620

 MMsINC code: MMs02973985
Type: Neutral
Formula: C24H22ClN3O3S2
SMILES:   Clc1cc(N(S(=O)(=O)C)CC(=O)Nc2ccc(cc2)-c2sc3cc(ccc3n2)C)c(cc1
)C
InChI:   InChI=1/C24H22ClN3O3S2/c1-15-4-11-20-22(12-15)32-24(27-20)17-6-9-19(10-7-17)26-23(29)14-28(33(3,30)31)21-13-18(25)8-5-16(21)2/h4-13H,14H2,1-3H3,(H,26,29)

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Potential Energy
Epot(MMFF94)=112.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.043 g/mol  logS: -8.03432  SlogP: 5.63824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456623  Sterimol/B1: 3.70498  Sterimol/B2: 4.92643  Sterimol/B3: 5.13212
  Sterimol/B4: 6.23462  Sterimol/L: 21.564 
 
 Surface and Volume Properties
  Accessible surface: 758.255  Positive charged surface: 376.752  Negative charged surface: 381.502  Volume: 439.375
  Hydrophobic surface: 653.048  Hydrophilic surface: 105.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.