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IFLAB-ZINC04173493

 MMsINC code: MMs02025153
Type: Neutral
Formula: C14H10Cl2N2OS2
SMILES:   Clc1sc(Cl)cc1C(=O)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C14H10Cl2N2OS2/c15-11-5-8(12(16)21-11)13(19)18-14-9(6-17)7-3-1-2-4-10(7)20-14/h5H,1-4H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.285 g/mol  logS: -6.50447  SlogP: 5.11912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173301  Sterimol/B1: 2.9276  Sterimol/B2: 2.97346  Sterimol/B3: 4.71531
  Sterimol/B4: 6.05439  Sterimol/L: 15.8867 
 
 Surface and Volume Properties
  Accessible surface: 539.522  Positive charged surface: 224.568  Negative charged surface: 314.954  Volume: 288.375
  Hydrophobic surface: 448.398  Hydrophilic surface: 91.124
 
 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.