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ASINEX-ZINC00792285

 MMsINC code: MMs00165227
Type: Neutral
Formula: C19H21ClN2O3S
SMILES:   Clc1cc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(cc3)C)C2)ccc1
InChI:   InChI=1/C19H21ClN2O3S/c1-14-7-9-18(10-8-14)26(24,25)22-11-3-4-15(13-22)19(23)21-17-6-2-5-16(20)12-17/h2,5-10,12,15H,3-4,11,13H2,1H3,(H,21,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.907 g/mol  logS: -4.81194  SlogP: 3.68782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122839  Sterimol/B1: 2.30998  Sterimol/B2: 3.31848  Sterimol/B3: 5.75452
  Sterimol/B4: 8.55655  Sterimol/L: 17.1008 
 
 Surface and Volume Properties
  Accessible surface: 626.095  Positive charged surface: 333.382  Negative charged surface: 292.713  Volume: 349.5
  Hydrophobic surface: 535.805  Hydrophilic surface: 90.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.