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CHEMSTAR-ZINC02024746

 MMsINC code: MMs01079687
Type: Neutral
Formula: C10H10ClNS2
SMILES:   ClCCCSc1sc2c(n1)cccc2
InChI:   InChI=1/C10H10ClNS2/c11-6-3-7-13-10-12-8-4-1-2-5-9(8)14-10/h1-2,4-5H,3,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.782 g/mol  logS: -4.66018  SlogP: 4.0173  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0137029  Sterimol/B1: 2.37403  Sterimol/B2: 2.37668  Sterimol/B3: 3.44028
  Sterimol/B4: 4.38899  Sterimol/L: 15.9095 
 
 Surface and Volume Properties
  Accessible surface: 450.138  Positive charged surface: 209.206  Negative charged surface: 240.932  Volume: 215.25
  Hydrophobic surface: 303.785  Hydrophilic surface: 146.353
 
 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.