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PUBCHEM-ZINC06845279

 MMsINC code: MMs03872994
Type: Neutral
Formula: C17H15Cl2N3S
SMILES:   Clc1cc(Cl)ccc1-c1nnc(SCc2ccc(cc2)C)n1C
InChI:   InChI=1/C17H15Cl2N3S/c1-11-3-5-12(6-4-11)10-23-17-21-20-16(22(17)2)14-8-7-13(18)9-15(14)19/h3-9H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.3 g/mol  logS: -7.89659  SlogP: 6.01522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341388  Sterimol/B1: 2.98011  Sterimol/B2: 3.4497  Sterimol/B3: 3.82622
  Sterimol/B4: 5.39257  Sterimol/L: 20.4433 
 
 Surface and Volume Properties
  Accessible surface: 600.273  Positive charged surface: 289.493  Negative charged surface: 310.78  Volume: 325.5
  Hydrophobic surface: 531.857  Hydrophilic surface: 68.416
 
 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.