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PUBCHEM-ZINC05420243

 MMsINC code: MMs03263714
Type: Neutral
Formula: C4H9NS2
SMILES:   S1CCN(C)C1S
InChI:   InChI=1/C4H9NS2/c1-5-2-3-7-4(5)6/h4,6H,2-3H2,1H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.255 g/mol  logS: -1.0541  SlogP: 0.8784  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.182219  Sterimol/B1: 2.50466  Sterimol/B2: 2.80058  Sterimol/B3: 2.85107
  Sterimol/B4: 5.42229  Sterimol/L: 8.60159 
 
 Surface and Volume Properties
  Accessible surface: 291.198  Positive charged surface: 206.406  Negative charged surface: 84.7921  Volume: 123.375
  Hydrophobic surface: 205.097  Hydrophilic surface: 86.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.