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PUBCHEM-ZINC06603870

 MMsINC code: MMs03817308
Type: Ionized
Formula: C16H29N4OS+
SMILES:   s1cc(nc1C(N)CC)C(=O)NC1CC([NH2+]C(C1)(C)C)(C)C
InChI:   InChI=1/C16H28N4OS/c1-6-11(17)14-19-12(9-22-14)13(21)18-10-7-15(2,3)20-16(4,5)8-10/h9-11,20H,6-8,17H2,1-5H3,(H,18,21)/p+1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=38.5519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.501 g/mol  logS: -2.18305  SlogP: 1.6612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968763  Sterimol/B1: 3.5946  Sterimol/B2: 4.0839  Sterimol/B3: 4.28455
  Sterimol/B4: 6.67118  Sterimol/L: 16.2719 
 
 Surface and Volume Properties
  Accessible surface: 611.813  Positive charged surface: 422.231  Negative charged surface: 189.582  Volume: 333.5
  Hydrophobic surface: 416.901  Hydrophilic surface: 194.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03817307
PUBCHEM-ZINC06603870