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CHEMDIV-ZINC02721237

 MMsINC code: MMs00886194
Type: Neutral
Formula: C25H24ClN3O3S2
SMILES:   Clc1ccc(cc1)-c1[nH]c2c(cccc2)c1SCCNC(=O)c1ccc(S(=O)(=O)N(C)C
)cc1
InChI:   InChI=1/C25H24ClN3O3S2/c1-29(2)34(31,32)20-13-9-18(10-14-20)25(30)27-15-16-33-24-21-5-3-4-6-22(21)28-23(24)17-7-11-19(26)12-8-17/h3-14,28H,15-16H2,1-2H3,(H,27,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.07 g/mol  logS: -7.67968  SlogP: 5.2607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741726  Sterimol/B1: 2.78633  Sterimol/B2: 5.00468  Sterimol/B3: 6.28762
  Sterimol/B4: 9.93692  Sterimol/L: 19.5799 
 
 Surface and Volume Properties
  Accessible surface: 814.147  Positive charged surface: 450.285  Negative charged surface: 359.8  Volume: 458.75
  Hydrophobic surface: 672.413  Hydrophilic surface: 141.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.