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CHEMSTAR-ZINC01751021

 MMsINC code: MMs01079112
Type: Neutral
Formula: C3H8NS2+
SMILES:   S1SCC([NH3+])C1
InChI:   InChI=1/C3H7NS2/c4-3-1-5-6-2-3/h3H,1-2,4H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.236 g/mol  logS: -1.50203  SlogP: -0.0081  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.510787  Sterimol/B1: 2.39786  Sterimol/B2: 2.92052  Sterimol/B3: 3.89158
  Sterimol/B4: 4.89833  Sterimol/L: 6.82473 
 
 Surface and Volume Properties
  Accessible surface: 268.85  Positive charged surface: 174.092  Negative charged surface: 94.7579  Volume: 108.625
  Hydrophobic surface: 113.41  Hydrophilic surface: 155.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs01079113
CHEMSTAR-ZINC01751021