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IBS-ZINC02340184

 MMsINC code: MMs01837059
Type: Neutral
Formula: C22H23ClN4O4S
SMILES:   Clc1cc(-c2[nH]nc(c2)C(=O)Nc2ccc(S(=O)(=O)N3CC(CCC3)C)cc2)c(O
)cc1
InChI:   InChI=1/C22H23ClN4O4S/c1-14-3-2-10-27(13-14)32(30,31)17-7-5-16(6-8-17)24-22(29)20-12-19(25-26-20)18-11-15(23)4-9-21(18)28/h4-9,11-12,14,28H,2-3,10,13H2,1H3,(H,24,29)(H,25,26)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=84.5685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.969 g/mol  logS: -5.58083  SlogP: 4.1086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262315  Sterimol/B1: 2.79884  Sterimol/B2: 3.16204  Sterimol/B3: 5.15254
  Sterimol/B4: 7.35458  Sterimol/L: 22.3973 
 
 Surface and Volume Properties
  Accessible surface: 735.748  Positive charged surface: 408.143  Negative charged surface: 327.605  Volume: 415.25
  Hydrophobic surface: 523.707  Hydrophilic surface: 212.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.