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PUBCHEM-ZINC02841069

 MMsINC code: MMs02935273
Type: Neutral
Formula: C24H24Cl2F3N5O2S
SMILES:   Clc1cc(Cl)ccc1C(=O)NC(C(C)C)c1nnc(SCC(=O)Nc2cc(ccc2)C(F)(F)F
)n1CC
InChI:   InChI=1/C24H24Cl2F3N5O2S/c1-4-34-21(20(13(2)3)31-22(36)17-9-8-15(25)11-18(17)26)32-33-23(34)37-12-19(35)30-16-7-5-6-14(10-16)24(27,28)29/h5-11,13,20H,4,12H2,1-3H3,(H,30,35)(H,31,36)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=110.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 574.455 g/mol  logS: -8.8259  SlogP: 7.1549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406701  Sterimol/B1: 2.24104  Sterimol/B2: 2.9543  Sterimol/B3: 5.84486
  Sterimol/B4: 11.3876  Sterimol/L: 22.8177 
 
 Surface and Volume Properties
  Accessible surface: 835.662  Positive charged surface: 373.869  Negative charged surface: 461.793  Volume: 477.625
  Hydrophobic surface: 558.716  Hydrophilic surface: 276.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.