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NCID-ZINC01605104

 MMsINC code: MMs02257396
Type: Neutral
Formula: C8H5Cl2NS2
SMILES:   Clc1cc(Cl)cc2sc(SC)nc12
InChI:   InChI=1/C8H5Cl2NS2/c1-12-8-11-7-5(10)2-4(9)3-6(7)13-8/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.173 g/mol  logS: -5.16171  SlogP: 4.325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100299  Sterimol/B1: 2.37452  Sterimol/B2: 2.37547  Sterimol/B3: 3.77168
  Sterimol/B4: 5.31477  Sterimol/L: 13.1017 
 
 Surface and Volume Properties
  Accessible surface: 407.768  Positive charged surface: 125.822  Negative charged surface: 281.946  Volume: 192.625
  Hydrophobic surface: 331.393  Hydrophilic surface: 76.375
 
 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.