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ENAMINE-ZINC02634737

 MMsINC code: MMs01264753
Type: Neutral
Formula: C24H23ClN2O5S2
SMILES:   Clc1ccc(cc1)-c1csc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2)c1C(OCC)
=O
InChI:   InChI=1/C24H23ClN2O5S2/c1-2-32-24(29)21-20(16-8-10-18(25)11-9-16)15-33-23(21)26-22(28)17-6-5-7-19(14-17)34(30,31)27-12-3-4-13-27/h5-11,14-15H,2-4,12-13H2,1H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=90.7305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.042 g/mol  logS: -7.65543  SlogP: 5.282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503418  Sterimol/B1: 2.40247  Sterimol/B2: 3.94237  Sterimol/B3: 4.62255
  Sterimol/B4: 9.11054  Sterimol/L: 21.5678 
 
 Surface and Volume Properties
  Accessible surface: 791.987  Positive charged surface: 413.008  Negative charged surface: 378.979  Volume: 450.5
  Hydrophobic surface: 651.845  Hydrophilic surface: 140.142
 
 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.