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ENAMINE-ZINC02195330

 MMsINC code: MMs01248445
Type: Neutral
Formula: C15H11Cl3N4S
SMILES:   Clc1cc(Cl)ccc1-c1nnc(SCc2ccccc2Cl)n1N
InChI:   InChI=1/C15H11Cl3N4S/c16-10-5-6-11(13(18)7-10)14-20-21-15(22(14)19)23-8-9-3-1-2-4-12(9)17/h1-7H,8,19H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.706 g/mol  logS: -8.24288  SlogP: 5.1778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353741  Sterimol/B1: 2.54647  Sterimol/B2: 2.561  Sterimol/B3: 4.05887
  Sterimol/B4: 6.00022  Sterimol/L: 19.4044 
 
 Surface and Volume Properties
  Accessible surface: 592.89  Positive charged surface: 227.17  Negative charged surface: 365.72  Volume: 315
  Hydrophobic surface: 470.253  Hydrophilic surface: 122.637
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.