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IFLAB-ZINC04357586

MMsINC code: MMs02046838

Type: Ionized
Formula: C19H31N4O5S+
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCC[NH+](C)C)c1cc(ccc1C)C
InChI:   InChI=1/C19H30N4O5S/c1-14-6-7-15(2)16(12-14)29(26,27)23-9-5-11-28-17(23)13-21-19(25)18(24)20-8-10-22(3)4/h6-7,12,17H,5,8-11,13H2,1-4H3,(H,20,24)(H,21,25)/p+1/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=43.4604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.546 g/mol  logS: -2.52545  SlogP: -1.58256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668015  Sterimol/B1: 2.38949  Sterimol/B2: 3.6155  Sterimol/B3: 4.79835
  Sterimol/B4: 11.1017  Sterimol/L: 17.6601 
 
 Surface and Volume Properties
  Accessible surface: 707.949  Positive charged surface: 524.396  Negative charged surface: 183.553  Volume: 406.375
  Hydrophobic surface: 502.667  Hydrophilic surface: 205.282
 
 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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MMs02046837
IFLAB-ZINC04357586