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ASINEX-ZINC00815151

 MMsINC code: MMs00178193
Type: Neutral
Formula: C18H11Cl2N3O2S
SMILES:   Clc1cc(Cl)ccc1-c1onc(c1)C(=O)Nc1sc2c(CCC2)c1C#N
InChI:   InChI=1/C18H11Cl2N3O2S/c19-9-4-5-11(13(20)6-9)15-7-14(23-25-15)17(24)22-18-12(8-21)10-2-1-3-16(10)26-18/h4-7H,1-3H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.277 g/mol  logS: -6.90743  SlogP: 5.32252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179328  Sterimol/B1: 2.23151  Sterimol/B2: 4.49901  Sterimol/B3: 4.73601
  Sterimol/B4: 4.76324  Sterimol/L: 20.8131 
 
 Surface and Volume Properties
  Accessible surface: 627.954  Positive charged surface: 287.167  Negative charged surface: 340.788  Volume: 331.5
  Hydrophobic surface: 485  Hydrophilic surface: 142.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.