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PUBCHEM-ZINC01855261

 MMsINC code: MMs02827964
Type: Neutral
Formula: C11H8ClNS2
SMILES:   ClCC#CCSc1sc2c(n1)cccc2
InChI:   InChI=1/C11H8ClNS2/c12-7-3-4-8-14-11-13-9-5-1-2-6-10(9)15-11/h1-2,5-6H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.777 g/mol  logS: -5.38665  SlogP: 3.63061  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00758663  Sterimol/B1: 2.37378  Sterimol/B2: 2.37635  Sterimol/B3: 3.33504
  Sterimol/B4: 4.55687  Sterimol/L: 16.6428 
 
 Surface and Volume Properties
  Accessible surface: 469.835  Positive charged surface: 196.707  Negative charged surface: 273.128  Volume: 224
  Hydrophobic surface: 271.609  Hydrophilic surface: 198.226
 
 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.