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NCID-ZINC01633229

 MMsINC code: MMs02277564
Type: Neutral
Formula: C6H10S3
SMILES:   S(SSCC=C)CC=C
InChI:   InChI=1/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.43815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.344 g/mol  logS: -3.78248  SlogP: 3.388  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0266761  Sterimol/B1: 2.42129  Sterimol/B2: 2.96891  Sterimol/B3: 3.31578
  Sterimol/B4: 3.6434  Sterimol/L: 13.5164 
 
 Surface and Volume Properties
  Accessible surface: 387.403  Positive charged surface: 187.606  Negative charged surface: 173.397  Volume: 168.125
  Hydrophobic surface: 193.753  Hydrophilic surface: 193.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.