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CHEMDIV-ZINC06798930

 MMsINC code: MMs01027306
Type: Neutral
Formula: C21H17ClN2O3S
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCc2occc2)cc(OC)cc3)cc1
InChI:   InChI=1/C21H17ClN2O3S/c1-26-14-6-9-17-18(11-14)24-19(21(25)23-12-15-3-2-10-27-15)20(17)28-16-7-4-13(22)5-8-16/h2-11,24H,12H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.897 g/mol  logS: -7.12323  SlogP: 5.7705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911693  Sterimol/B1: 2.36901  Sterimol/B2: 4.2888  Sterimol/B3: 4.74813
  Sterimol/B4: 11.5307  Sterimol/L: 16.3159 
 
 Surface and Volume Properties
  Accessible surface: 678.826  Positive charged surface: 345.768  Negative charged surface: 329.789  Volume: 367.375
  Hydrophobic surface: 596.371  Hydrophilic surface: 82.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.