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CHEMBLOCK-ZINC00208632

 MMsINC code: MMs00502485
Type: Neutral
Formula: C13H8Cl2N2O2S
SMILES:   Clc1cccc(Cl)c1CSc1oc(nn1)-c1occc1
InChI:   InChI=1/C13H8Cl2N2O2S/c14-9-3-1-4-10(15)8(9)7-20-13-17-16-12(19-13)11-5-2-6-18-11/h1-6H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.191 g/mol  logS: -7.77898  SlogP: 5.1951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354419  Sterimol/B1: 3.05433  Sterimol/B2: 3.78817  Sterimol/B3: 4.74497
  Sterimol/B4: 4.74573  Sterimol/L: 17.5578 
 
 Surface and Volume Properties
  Accessible surface: 523.01  Positive charged surface: 191.122  Negative charged surface: 331.888  Volume: 261
  Hydrophobic surface: 402.952  Hydrophilic surface: 120.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.