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PUBCHEM-ZINC05689287

 MMsINC code: MMs03349527
Type: Neutral
Formula: C5H11NOS2
SMILES:   S1S(=O)CC(N(C)C)C1
InChI:   InChI=1/C5H11NOS2/c1-6(2)5-3-8-9(7)4-5/h5H,3-4H2,1-2H3/t5-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.281 g/mol  logS: -1.00172  SlogP: 0.3271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138952  Sterimol/B1: 2.62006  Sterimol/B2: 2.94822  Sterimol/B3: 3.04514
  Sterimol/B4: 4.53827  Sterimol/L: 9.94903 
 
 Surface and Volume Properties
  Accessible surface: 321.761  Positive charged surface: 233.923  Negative charged surface: 87.838  Volume: 147
  Hydrophobic surface: 204.561  Hydrophilic surface: 117.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03349528
PUBCHEM-ZINC05689287