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PUBCHEM-ZINC06293137

 MMsINC code: MMs03660604
Type: Neutral
Formula: C5H10NS2+
SMILES:   [SH+]=C(S)N1CCCC1
InChI:   InChI=1/C5H9NS2/c7-5(8)6-3-1-2-4-6/h1-4H2,(H,7,8)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.274 g/mol  logS: -2.59202  SlogP: 0.3786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940592  Sterimol/B1: 2.5743  Sterimol/B2: 2.90368  Sterimol/B3: 3.10466
  Sterimol/B4: 4.57277  Sterimol/L: 9.35214 
 
 Surface and Volume Properties
  Accessible surface: 321.364  Positive charged surface: 201.188  Negative charged surface: 120.176  Volume: 139.125
  Hydrophobic surface: 213.745  Hydrophilic surface: 107.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.