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NCID-ZINC01623382

 MMsINC code: MMs02270721
Type: Tautomer
Formula: C4H12NS2+
SMILES:   S(SCC)CC[NH3+]
InChI:   InChI=1/C4H11NS2/c1-2-6-7-4-3-5/h2-5H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.79576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.279 g/mol  logS: -1.6804  SlogP: 0.6296  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0822912  Sterimol/B1: 2.43845  Sterimol/B2: 3.2554  Sterimol/B3: 3.49347
  Sterimol/B4: 3.63289  Sterimol/L: 10.9888 
 
 Surface and Volume Properties
  Accessible surface: 334.885  Positive charged surface: 244.559  Negative charged surface: 90.3263  Volume: 139.5
  Hydrophobic surface: 162.762  Hydrophilic surface: 172.123
 
 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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Parent related molecule:


MMs02270720
NCID-ZINC01623382