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AURORAFEINCHEMIE-ZINC04222980

 MMsINC code: MMs00468969
Type: Tautomer
Formula: C8H14N2S+2
SMILES:   s1cccc1C1[NH2+]CC[NH2+]C1
InChI:   InChI=1/C8H12N2S/c1-2-8(11-5-1)7-6-9-3-4-10-7/h1-2,5,7,9-10H,3-4,6H2/p+2/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.28 g/mol  logS: -0.79905  SlogP: -0.9749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147094  Sterimol/B1: 3.12608  Sterimol/B2: 3.54534  Sterimol/B3: 3.83874
  Sterimol/B4: 3.88332  Sterimol/L: 11.6284 
 
 Surface and Volume Properties
  Accessible surface: 364.912  Positive charged surface: 270.843  Negative charged surface: 94.0686  Volume: 171.25
  Hydrophobic surface: 275.814  Hydrophilic surface: 89.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00468968
AURORAFEINCHEMIE-ZINC04222980