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PUBCHEM-ZINC05810380

 MMsINC code: MMs03394427
Type: Neutral
Formula: C18H16Cl2N4OS
SMILES:   Clc1cc(Cl)ccc1NC(=O)CSc1nc2CCN(Cc2cc1C#N)C
InChI:   InChI=1/C18H16Cl2N4OS/c1-24-5-4-15-12(9-24)6-11(8-21)18(23-15)26-10-17(25)22-16-3-2-13(19)7-14(16)20/h2-3,6-7H,4-5,9-10H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.325 g/mol  logS: -5.48358  SlogP: 4.24515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153157  Sterimol/B1: 2.90895  Sterimol/B2: 3.29663  Sterimol/B3: 3.65216
  Sterimol/B4: 8.35124  Sterimol/L: 20.3863 
 
 Surface and Volume Properties
  Accessible surface: 652.357  Positive charged surface: 355.218  Negative charged surface: 297.139  Volume: 351.25
  Hydrophobic surface: 499.894  Hydrophilic surface: 152.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03394428
PUBCHEM-ZINC05810380