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NCID-ZINC01601373

 MMsINC code: MMs02254303
Type: Neutral
Formula: C16H28N5S+
SMILES:   S(C)c1nnc(N(CCC(C)C)CCC(C)C)c2[nH+]c[nH]c12
InChI:   InChI=1/C16H27N5S/c1-11(2)6-8-21(9-7-12(3)4)15-13-14(18-10-17-13)16(22-5)20-19-15/h10-12H,6-9H2,1-5H3,(H,17,18)/p+1

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Potential Energy
Epot(MMFF94)=53.8678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.501 g/mol  logS: -5.20504  SlogP: 3.3925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140088  Sterimol/B1: 2.07692  Sterimol/B2: 3.16731  Sterimol/B3: 5.24341
  Sterimol/B4: 9.81811  Sterimol/L: 13.6783 
 
 Surface and Volume Properties
  Accessible surface: 606.834  Positive charged surface: 448.994  Negative charged surface: 157.84  Volume: 341.25
  Hydrophobic surface: 388.919  Hydrophilic surface: 217.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02254304
NCID-ZINC01601373