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IFLAB-ZINC01789715

 MMsINC code: MMs01986362
Type: Neutral
Formula: C15H12Cl2N4S
SMILES:   Clc1ccccc1-c1nnc(SCc2cc(Cl)ccc2)n1N
InChI:   InChI=1/C15H12Cl2N4S/c16-11-5-3-4-10(8-11)9-22-15-20-19-14(21(15)18)12-6-1-2-7-13(12)17/h1-8H,9,18H2

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Potential Energy
Epot(MMFF94)=73.8515 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: 0.0408425  Sterimol/B1: 2.70486  Sterimol/B2: 3.72812  Sterimol/B3: 4.63292
  Sterimol/B4: 6.21517  Sterimol/L: 18.197 
 
 Surface and Volume Properties
  Accessible surface: 569.023  Positive charged surface: 250.597  Negative charged surface: 318.426  Volume: 298.5
  Hydrophobic surface: 453.161  Hydrophilic surface: 115.862
 
 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.