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NCID-ZINC05008978

 MMsINC code: MMs02427335
Type: Neutral
Formula: C5H9ClS2
SMILES:   ClC(CSCCS)=C
InChI:   InChI=1/C5H9ClS2/c1-5(6)4-8-3-2-7/h7H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.712 g/mol  logS: -2.89794  SlogP: 2.5108  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0746783  Sterimol/B1: 2.40269  Sterimol/B2: 2.52247  Sterimol/B3: 3.45504
  Sterimol/B4: 4.65517  Sterimol/L: 12.4026 
 
 Surface and Volume Properties
  Accessible surface: 363.101  Positive charged surface: 176.958  Negative charged surface: 186.143  Volume: 151
  Hydrophobic surface: 236.369  Hydrophilic surface: 126.732
 
 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.