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CHEMDIV-ZINC06798937

 MMsINC code: MMs01027313
Type: Neutral
Formula: C20H21ClN2O3S
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCCCOC)cc(OC)cc3)cc1
InChI:   InChI=1/C20H21ClN2O3S/c1-25-11-3-10-22-20(24)18-19(27-15-7-4-13(21)5-8-15)16-9-6-14(26-2)12-17(16)23-18/h4-9,12,23H,3,10-11H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.918 g/mol  logS: -5.94817  SlogP: 4.7474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556496  Sterimol/B1: 4.20749  Sterimol/B2: 4.41439  Sterimol/B3: 4.74684
  Sterimol/B4: 9.05423  Sterimol/L: 18.7712 
 
 Surface and Volume Properties
  Accessible surface: 688.986  Positive charged surface: 438.425  Negative charged surface: 247.859  Volume: 368.875
  Hydrophobic surface: 615.589  Hydrophilic surface: 73.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.