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PUBCHEM-ZINC02867466

 MMsINC code: MMs02947048
Type: Neutral
Formula: C26H23ClN4O4S
SMILES:   Clc1ccc2c(nc(cc2C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)-c2cccnc2)
c1C
InChI:   InChI=1/C26H23ClN4O4S/c1-17-23(27)9-8-21-22(15-24(30-25(17)21)18-3-2-10-28-16-18)26(32)29-19-4-6-20(7-5-19)36(33,34)31-11-13-35-14-12-31/h2-10,15-16H,11-14H2,1H3,(H,29,32)

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Potential Energy
Epot(MMFF94)=146.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.013 g/mol  logS: -6.18025  SlogP: 4.53182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265415  Sterimol/B1: 3.8764  Sterimol/B2: 4.42348  Sterimol/B3: 4.91592
  Sterimol/B4: 9.52142  Sterimol/L: 19.6696 
 
 Surface and Volume Properties
  Accessible surface: 775.439  Positive charged surface: 457.436  Negative charged surface: 308.028  Volume: 457.875
  Hydrophobic surface: 645.968  Hydrophilic surface: 129.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.