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ASINEX-ZINC01737510

 MMsINC code: MMs00255972
Type: Tautomer
Formula: C4H14N2S+2
SMILES:   S(CC[NH3+])CC[NH3+]
InChI:   InChI=1/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.236 g/mol  logS: 0.08364  SlogP: -1.7966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473946  Sterimol/B1: 2.3793  Sterimol/B2: 2.38023  Sterimol/B3: 2.58694
  Sterimol/B4: 2.8942  Sterimol/L: 12.1221 
 
 Surface and Volume Properties
  Accessible surface: 338.723  Positive charged surface: 304.074  Negative charged surface: 34.6484  Volume: 133.375
  Hydrophobic surface: 143.664  Hydrophilic surface: 195.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs00255971
ASINEX-ZINC01737510