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IFLAB-ZINC02713669

 MMsINC code: MMs01999947
Type: Neutral
Formula: C22H22ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)c2cnc3c(cc4OCCOc4c3)c2N2CCN(CC2)C)cc1
InChI:   InChI=1/C22H22ClN3O4S/c1-25-6-8-26(9-7-25)22-17-12-19-20(30-11-10-29-19)13-18(17)24-14-21(22)31(27,28)16-4-2-15(23)3-5-16/h2-5,12-14H,6-11H2,1H3

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Potential Energy
Epot(MMFF94)=207.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.954 g/mol  logS: -4.896  SlogP: 3.244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166453  Sterimol/B1: 2.21209  Sterimol/B2: 4.15651  Sterimol/B3: 5.73369
  Sterimol/B4: 10.0182  Sterimol/L: 16.1902 
 
 Surface and Volume Properties
  Accessible surface: 636.823  Positive charged surface: 409.934  Negative charged surface: 223.06  Volume: 394.625
  Hydrophobic surface: 534.192  Hydrophilic surface: 102.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules


MMs01999948
IFLAB-ZINC02713669