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PUBCHEM-ZINC04753413

 MMsINC code: MMs03166341
Type: Neutral
Formula: C22H27ClN2O2S
SMILES:   Clc1ccc(cc1)C1N(CCc2sccc12)C(=O)CN(C(CC)C)C(=O)CC
InChI:   InChI=1/C22H27ClN2O2S/c1-4-15(3)25(20(26)5-2)14-21(27)24-12-10-19-18(11-13-28-19)22(24)16-6-8-17(23)9-7-16/h6-9,11,13,15,22H,4-5,10,12,14H2,1-3H3/t15-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.989 g/mol  logS: -5.04965  SlogP: 5.00817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180077  Sterimol/B1: 3.02598  Sterimol/B2: 4.11105  Sterimol/B3: 4.4215
  Sterimol/B4: 9.47574  Sterimol/L: 15.183 
 
 Surface and Volume Properties
  Accessible surface: 645.94  Positive charged surface: 371.186  Negative charged surface: 274.755  Volume: 399.25
  Hydrophobic surface: 565.864  Hydrophilic surface: 80.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.