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IFLAB-ZINC04337074

 MMsINC code: MMs02042911
Type: Ionized
Formula: C16H24ClN4O5S+
SMILES:   Clc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCC[NH+](C)C)cc1
InChI:   InChI=1/C16H23ClN4O5S/c1-20(2)8-7-18-15(22)16(23)19-11-14-21(9-10-26-14)27(24,25)13-5-3-12(17)4-6-13/h3-6,14H,7-11H2,1-2H3,(H,18,22)(H,19,23)/p+1/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=45.0729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.91 g/mol  logS: -2.42358  SlogP: -1.9361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535613  Sterimol/B1: 4.27708  Sterimol/B2: 4.38232  Sterimol/B3: 4.52403
  Sterimol/B4: 4.53414  Sterimol/L: 21.5434 
 
 Surface and Volume Properties
  Accessible surface: 679.868  Positive charged surface: 445.221  Negative charged surface: 234.647  Volume: 367.125
  Hydrophobic surface: 459.323  Hydrophilic surface: 220.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02042910
IFLAB-ZINC04337074