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CHEMDIV-ZINC06875235

 MMsINC code: MMs01050664
Type: Neutral
Formula: C22H19ClN2O2S
SMILES:   Clc1cc(ccc1NC(=O)C1c2c(cccc2)C(=O)N(C)C1c1sccc1)C
InChI:   InChI=1/C22H19ClN2O2S/c1-13-9-10-17(16(23)12-13)24-21(26)19-14-6-3-4-7-15(14)22(27)25(2)20(19)18-8-5-11-28-18/h3-12,19-20H,1-2H3,(H,24,26)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.925 g/mol  logS: -6.26266  SlogP: 5.35462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180738  Sterimol/B1: 5.04045  Sterimol/B2: 5.3488  Sterimol/B3: 5.53987
  Sterimol/B4: 5.66185  Sterimol/L: 15.6957 
 
 Surface and Volume Properties
  Accessible surface: 626.989  Positive charged surface: 340.226  Negative charged surface: 286.763  Volume: 369.375
  Hydrophobic surface: 584.875  Hydrophilic surface: 42.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.