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IBS-ZINC02227989

 MMsINC code: MMs01809281
Type: Neutral
Formula: C22H23ClN4O4S
SMILES:   Clc1cc(-c2[nH]nc(c2)C(=O)Nc2ccc(S(=O)(=O)N3CCC(CC3)C)cc2)c(O
)cc1
InChI:   InChI=1/C22H23ClN4O4S/c1-14-8-10-27(11-9-14)32(30,31)17-5-3-16(4-6-17)24-22(29)20-13-19(25-26-20)18-12-15(23)2-7-21(18)28/h2-7,12-14,28H,8-11H2,1H3,(H,24,29)(H,25,26)

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Potential Energy
Epot(MMFF94)=84.6861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.969 g/mol  logS: -5.89428  SlogP: 4.1086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260239  Sterimol/B1: 2.25771  Sterimol/B2: 5.0485  Sterimol/B3: 5.21444
  Sterimol/B4: 5.63502  Sterimol/L: 23.3546 
 
 Surface and Volume Properties
  Accessible surface: 735.225  Positive charged surface: 406.859  Negative charged surface: 328.366  Volume: 412.625
  Hydrophobic surface: 525.244  Hydrophilic surface: 209.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.