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CHEMBLOCK-ZINC01426633

 MMsINC code: MMs00521279
Type: Neutral
Formula: C20H15ClN2OS
SMILES:   Clc1c2c(sc1C(=O)NCc1ccc(-n3cccc3)cc1)cccc2
InChI:   InChI=1/C20H15ClN2OS/c21-18-16-5-1-2-6-17(16)25-19(18)20(24)22-13-14-7-9-15(10-8-14)23-11-3-4-12-23/h1-12H,13H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.872 g/mol  logS: -5.84764  SlogP: 5.5418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423925  Sterimol/B1: 3.61995  Sterimol/B2: 3.62532  Sterimol/B3: 3.72953
  Sterimol/B4: 5.90795  Sterimol/L: 19.368 
 
 Surface and Volume Properties
  Accessible surface: 622.466  Positive charged surface: 271.157  Negative charged surface: 345.773  Volume: 336
  Hydrophobic surface: 541.018  Hydrophilic surface: 81.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.