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ENAMINE-ZINC03342490

 MMsINC code: MMs01383994
Type: Neutral
Formula: C24H22ClN3O4S3
SMILES:   Clc1cc(NC(=O)CSC2=Nc3scc(c3C(=O)N2CCC(C)C)-c2sccc2)c(cc1)C(O
)=O
InChI:   InChI=1/C24H22ClN3O4S3/c1-13(2)7-8-28-22(30)20-16(18-4-3-9-33-18)11-34-21(20)27-24(28)35-12-19(29)26-17-10-14(25)5-6-15(17)23(31)32/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,26,29)(H,31,32)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.108 g/mol  logS: -9.40678  SlogP: 6.6895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023803  Sterimol/B1: 2.33827  Sterimol/B2: 3.25864  Sterimol/B3: 4.23049
  Sterimol/B4: 10.4989  Sterimol/L: 20.9913 
 
 Surface and Volume Properties
  Accessible surface: 820.041  Positive charged surface: 414.61  Negative charged surface: 405.431  Volume: 468
  Hydrophobic surface: 612.857  Hydrophilic surface: 207.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01383995
ENAMINE-ZINC03342490