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PUBCHEM-ZINC06933845

 MMsINC code: MMs03906983
Type: Ionized
Formula: C12H19N4O2S+
SMILES:   s1cc(nc1C1[NH2+]CCC1)C(=O)NC(CC)C(=O)N
InChI:   InChI=1/C12H18N4O2S/c1-2-7(10(13)17)15-11(18)9-6-19-12(16-9)8-4-3-5-14-8/h6-8,14H,2-5H2,1H3,(H2,13,17)(H,15,18)/p+1/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=28.8577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.376 g/mol  logS: -1.46141  SlogP: -0.3694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114449  Sterimol/B1: 2.39294  Sterimol/B2: 3.59849  Sterimol/B3: 4.43795
  Sterimol/B4: 6.53232  Sterimol/L: 14.5096 
 
 Surface and Volume Properties
  Accessible surface: 529.523  Positive charged surface: 358.261  Negative charged surface: 171.262  Volume: 264.25
  Hydrophobic surface: 326.153  Hydrophilic surface: 203.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03906982
PUBCHEM-ZINC06933845