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NCID-ZINC01608864

 MMsINC code: MMs02260217
Type: Neutral
Formula: C6H13NOS2
SMILES:   SC(=S)OCN(CC)CC
InChI:   InChI=1/C6H13NOS2/c1-3-7(4-2)5-8-6(9)10/h3-5H2,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.308 g/mol  logS: -2.55422  SlogP: 1.517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235691  Sterimol/B1: 2.51715  Sterimol/B2: 2.77616  Sterimol/B3: 3.98479
  Sterimol/B4: 6.7648  Sterimol/L: 11.1019 
 
 Surface and Volume Properties
  Accessible surface: 368.166  Positive charged surface: 214.595  Negative charged surface: 153.571  Volume: 171.875
  Hydrophobic surface: 197.966  Hydrophilic surface: 170.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.