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PUBCHEM-ZINC05734562

 MMsINC code: MMs03364866
Type: Neutral
Formula: C5H9OPS3
SMILES:   S(P(SC)(SC)=O)CC#C
InChI:   InChI=1/C5H9OPS3/c1-4-5-10-7(6,8-2)9-3/h1H,5H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.5185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.298 g/mol  logS: -3.33231  SlogP: 2.11671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759339  Sterimol/B1: 2.29702  Sterimol/B2: 3.18111  Sterimol/B3: 3.93358
  Sterimol/B4: 6.3526  Sterimol/L: 11.397 
 
 Surface and Volume Properties
  Accessible surface: 386.951  Positive charged surface: 155.821  Negative charged surface: 231.13  Volume: 183.625
  Hydrophobic surface: 244.153  Hydrophilic surface: 142.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.