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IBS-ZINC02393456

 MMsINC code: MMs01849404
Type: Neutral
Formula: C15H12Cl2N4S
SMILES:   Clc1ccccc1CSc1nnc(n1N)-c1ccc(Cl)cc1
InChI:   InChI=1/C15H12Cl2N4S/c16-12-7-5-10(6-8-12)14-19-20-15(21(14)18)22-9-11-3-1-2-4-13(11)17/h1-8H,9,18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.261 g/mol  logS: -7.50859  SlogP: 4.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386377  Sterimol/B1: 2.55229  Sterimol/B2: 3.12212  Sterimol/B3: 4.50036
  Sterimol/B4: 5.45128  Sterimol/L: 19.404 
 
 Surface and Volume Properties
  Accessible surface: 570.375  Positive charged surface: 235.254  Negative charged surface: 335.121  Volume: 298.375
  Hydrophobic surface: 447.175  Hydrophilic surface: 123.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.