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APOLLO-ZINC00153683

 MMsINC code: MMs00044082
Type: Neutral
Formula: C13H11Cl2NS
SMILES:   Clc1cc(Cl)ccc1CSc1ccc(N)cc1
InChI:   InChI=1/C13H11Cl2NS/c14-10-2-1-9(13(15)7-10)8-17-12-5-3-11(16)4-6-12/h1-7H,8,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.21 g/mol  logS: -5.36364  SlogP: 5.1343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688684  Sterimol/B1: 2.88349  Sterimol/B2: 3.81766  Sterimol/B3: 4.48636
  Sterimol/B4: 4.8148  Sterimol/L: 16.559 
 
 Surface and Volume Properties
  Accessible surface: 485.19  Positive charged surface: 209.256  Negative charged surface: 275.935  Volume: 247.375
  Hydrophobic surface: 392.278  Hydrophilic surface: 92.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.