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PUBCHEM-ZINC03709626

 MMsINC code: MMs03053514
Type: Ionized
Formula: C10H19N2S+
SMILES:   s1cc(nc1C([NH2+]C)C)C(C)(C)C
InChI:   InChI=1/C10H18N2S/c1-7(11-5)9-12-8(6-13-9)10(2,3)4/h6-7,11H,1-5H3/p+1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=23.8858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.342 g/mol  logS: -1.04835  SlogP: 1.7903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127674  Sterimol/B1: 2.27761  Sterimol/B2: 2.9521  Sterimol/B3: 4.42924
  Sterimol/B4: 5.14746  Sterimol/L: 12.8217 
 
 Surface and Volume Properties
  Accessible surface: 437.575  Positive charged surface: 321.787  Negative charged surface: 115.788  Volume: 215.625
  Hydrophobic surface: 319.115  Hydrophilic surface: 118.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03053513
PUBCHEM-ZINC03709626