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NCID-ZINC01578217

 MMsINC code: MMs02236319
Type: Neutral
Formula: C7H11N2S2+
SMILES:   SC(=S)Cc1[n+](ccn1C)C
InChI:   InChI=1/C7H10N2S2/c1-8-3-4-9(2)6(8)5-7(10)11/h3-4H,5H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.311 g/mol  logS: -2.24863  SlogP: 1.36767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196712  Sterimol/B1: 2.10865  Sterimol/B2: 2.72778  Sterimol/B3: 4.46413
  Sterimol/B4: 7.04537  Sterimol/L: 10.4896 
 
 Surface and Volume Properties
  Accessible surface: 369.482  Positive charged surface: 266.886  Negative charged surface: 102.596  Volume: 176
  Hydrophobic surface: 182.956  Hydrophilic surface: 186.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.