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IFLAB-ZINC04357477

 MMsINC code: MMs02046800
Type: Neutral
Formula: C16H22ClN3O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCC)cc1
InChI:   InChI=1/C16H22ClN3O5S/c1-2-8-18-15(21)16(22)19-11-14-20(9-3-10-25-14)26(23,24)13-6-4-12(17)5-7-13/h4-7,14H,2-3,8-11H2,1H3,(H,18,21)(H,19,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=87.7478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.887 g/mol  logS: -3.28083  SlogP: 0.7195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786453  Sterimol/B1: 3.51411  Sterimol/B2: 4.74631  Sterimol/B3: 6.34406
  Sterimol/B4: 6.74471  Sterimol/L: 17.6488 
 
 Surface and Volume Properties
  Accessible surface: 638.274  Positive charged surface: 385.866  Negative charged surface: 252.408  Volume: 345.75
  Hydrophobic surface: 485.044  Hydrophilic surface: 153.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.