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CHEMBLOCK-ZINC00033666

 MMsINC code: MMs00486369
Type: Neutral
Formula: C17H16ClN3OS
SMILES:   Clc1c(C)c(C#N)c(SCC(=O)NCc2ccccc2)nc1C
InChI:   InChI=1/C17H16ClN3OS/c1-11-14(8-19)17(21-12(2)16(11)18)23-10-15(22)20-9-13-6-4-3-5-7-13/h3-7H,9-10H2,1-2H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.854 g/mol  logS: -4.95895  SlogP: 3.89842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03464  Sterimol/B1: 3.61615  Sterimol/B2: 3.61993  Sterimol/B3: 4.93978
  Sterimol/B4: 5.69985  Sterimol/L: 17.9871 
 
 Surface and Volume Properties
  Accessible surface: 609.093  Positive charged surface: 325.827  Negative charged surface: 283.266  Volume: 321
  Hydrophobic surface: 457.593  Hydrophilic surface: 151.5
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.