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IFLAB-ZINC04357563

 MMsINC code: MMs02046828
Type: Neutral
Formula: C16H22ClN3O6S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCOC)cc1
InChI:   InChI=1/C16H22ClN3O6S/c1-25-10-7-18-15(21)16(22)19-11-14-20(8-2-9-26-14)27(23,24)13-5-3-12(17)4-6-13/h3-6,14H,2,7-11H2,1H3,(H,18,21)(H,19,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=100.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.886 g/mol  logS: -2.89449  SlogP: -0.0441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735172  Sterimol/B1: 2.99371  Sterimol/B2: 5.05289  Sterimol/B3: 6.38934
  Sterimol/B4: 6.85173  Sterimol/L: 17.7713 
 
 Surface and Volume Properties
  Accessible surface: 661.537  Positive charged surface: 429.202  Negative charged surface: 232.334  Volume: 354.75
  Hydrophobic surface: 525.97  Hydrophilic surface: 135.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.