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COMGENEX-ZINC04927265

 MMsINC code: MMs01170304
Type: Ionized
Formula: C19H33N4O2S+
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCC1CCCC1)CCC[NH+](C)C)C
InChI:   InChI=1/C19H32N4O2S/c1-15-14-26-19(20-15)21-17(24)13-23(12-6-11-22(2)3)18(25)10-9-16-7-4-5-8-16/h14,16H,4-13H2,1-3H3,(H,20,21,24)/p+1

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Potential Energy
Epot(MMFF94)=31.3129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.565 g/mol  logS: -4.19677  SlogP: 1.72362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682314  Sterimol/B1: 2.84097  Sterimol/B2: 4.37345  Sterimol/B3: 5.79491
  Sterimol/B4: 8.57064  Sterimol/L: 17.9542 
 
 Surface and Volume Properties
  Accessible surface: 725.11  Positive charged surface: 553.949  Negative charged surface: 171.161  Volume: 390.5
  Hydrophobic surface: 582.085  Hydrophilic surface: 143.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01170303
COMGENEX-ZINC04927265