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NCID-ZINC04706612

 MMsINC code: MMs02395176
Type: Neutral
Formula: C3H8S2
SMILES:   SC(CS)C
InChI:   InChI=1/C3H8S2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 108.229 g/mol  logS: -1.89467  SlogP: 1.2345  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153785  Sterimol/B1: 2.43116  Sterimol/B2: 2.687  Sterimol/B3: 2.92329
  Sterimol/B4: 4.73062  Sterimol/L: 8.65688 
 
 Surface and Volume Properties
  Accessible surface: 271.075  Positive charged surface: 157.787  Negative charged surface: 113.288  Volume: 104.5
  Hydrophobic surface: 157.787  Hydrophilic surface: 113.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.