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ENAMINE-ZINC03339003

 MMsINC code: MMs01381842
Type: Neutral
Formula: C23H19Cl2N3O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCc3c2cccc3)cc1C(OCC(=O)Nc1cccnc1Cl)=O
InChI:   InChI=1/C23H19Cl2N3O5S/c24-18-10-9-16(34(31,32)28-12-4-6-15-5-1-2-8-20(15)28)13-17(18)23(30)33-14-21(29)27-19-7-3-11-26-22(19)25/h1-3,5,7-11,13H,4,6,12,14H2,(H,27,29)

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Potential Energy
Epot(MMFF94)=144.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.393 g/mol  logS: -6.4078  SlogP: 4.32537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617408  Sterimol/B1: 2.54133  Sterimol/B2: 2.9575  Sterimol/B3: 5.25896
  Sterimol/B4: 10.7933  Sterimol/L: 17.5874 
 
 Surface and Volume Properties
  Accessible surface: 726.592  Positive charged surface: 371.262  Negative charged surface: 355.331  Volume: 428.375
  Hydrophobic surface: 596.884  Hydrophilic surface: 129.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.