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CHEMBLOCK-ZINC01438818

 MMsINC code: MMs00525936
Type: Neutral
Formula: C12H8Cl2N2OS2
SMILES:   Clc1cc(ccc1Cl)C1SCC(=O)N1c1sccn1
InChI:   InChI=1/C12H8Cl2N2OS2/c13-8-2-1-7(5-9(8)14)11-16(10(17)6-19-11)12-15-3-4-18-12/h1-5,11H,6H2/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.247 g/mol  logS: -5.21028  SlogP: 4.324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191085  Sterimol/B1: 2.36874  Sterimol/B2: 3.86221  Sterimol/B3: 5.71962
  Sterimol/B4: 6.96776  Sterimol/L: 12.279 
 
 Surface and Volume Properties
  Accessible surface: 473.503  Positive charged surface: 207.991  Negative charged surface: 265.512  Volume: 256.75
  Hydrophobic surface: 384.451  Hydrophilic surface: 89.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.