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AURORAFEINCHEMIE-ZINC06744495

 MMsINC code: MMs00480867
Type: Tautomer
Formula: C8H14N2S+2
SMILES:   s1cc(cc1)C1[NH2+]CC[NH2+]C1
InChI:   InChI=1/C8H12N2S/c1-4-11-6-7(1)8-5-9-2-3-10-8/h1,4,6,8-10H,2-3,5H2/p+2/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.28 g/mol  logS: -0.64613  SlogP: -0.9749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179832  Sterimol/B1: 2.53571  Sterimol/B2: 3.46157  Sterimol/B3: 3.78263
  Sterimol/B4: 4.54779  Sterimol/L: 11.6543 
 
 Surface and Volume Properties
  Accessible surface: 370.299  Positive charged surface: 263.754  Negative charged surface: 106.545  Volume: 172.75
  Hydrophobic surface: 279.979  Hydrophilic surface: 90.32
 
 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:


MMs00480866
AURORAFEINCHEMIE-ZINC06744495