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PUBCHEM-ZINC02571879

 MMsINC code: MMs02903018
Type: Ionized
Formula: C13H27N4O3S+
SMILES:   S(CCC(NC(=O)C(NC(=O)C[NH3+])CC(C)C)C(=O)N)C
InChI:   InChI=1/C13H26N4O3S/c1-8(2)6-10(16-11(18)7-14)13(20)17-9(12(15)19)4-5-21-3/h8-10H,4-7,14H2,1-3H3,(H2,15,19)(H,16,18)(H,17,20)/p+1/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=41.7314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.45 g/mol  logS: -2.63428  SlogP: -1.5176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825533  Sterimol/B1: 2.55685  Sterimol/B2: 2.6959  Sterimol/B3: 4.29449
  Sterimol/B4: 8.73584  Sterimol/L: 13.5438 
 
 Surface and Volume Properties
  Accessible surface: 616.624  Positive charged surface: 441.403  Negative charged surface: 175.221  Volume: 314.75
  Hydrophobic surface: 303.823  Hydrophilic surface: 312.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02903017
PUBCHEM-ZINC02571879