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ENAMINE-ZINC02616991

 MMsINC code: MMs01253038
Type: Neutral
Formula: C17H24ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCN2CCOCC2)cc1
InChI:   InChI=1/C17H24ClN3O4S/c18-14-3-5-15(6-4-14)26(23,24)21-8-1-2-16(21)17(22)19-7-9-20-10-12-25-13-11-20/h3-6,16H,1-2,7-13H2,(H,19,22)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=82.0301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.915 g/mol  logS: -2.94705  SlogP: 0.9415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627429  Sterimol/B1: 3.08774  Sterimol/B2: 3.58446  Sterimol/B3: 4.90193
  Sterimol/B4: 7.70586  Sterimol/L: 18.9366 
 
 Surface and Volume Properties
  Accessible surface: 649.094  Positive charged surface: 430.476  Negative charged surface: 218.618  Volume: 353.375
  Hydrophobic surface: 558.796  Hydrophilic surface: 90.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01253039
ENAMINE-ZINC02616991