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PUBCHEM-ZINC06363285

 MMsINC code: MMs03687513
Type: Neutral
Formula: C20H21ClN2O3S
SMILES:   Clc1ccc(cc1)CCNC(=O)C1N(C(=O)C)C(SC1)c1ccccc1O
InChI:   InChI=1/C20H21ClN2O3S/c1-13(24)23-17(12-27-20(23)16-4-2-3-5-18(16)25)19(26)22-11-10-14-6-8-15(21)9-7-14/h2-9,17,20,25H,10-12H2,1H3,(H,22,26)/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.918 g/mol  logS: -4.82811  SlogP: 3.46247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547643  Sterimol/B1: 2.46029  Sterimol/B2: 2.58261  Sterimol/B3: 5.43147
  Sterimol/B4: 6.49413  Sterimol/L: 20.2838 
 
 Surface and Volume Properties
  Accessible surface: 650.317  Positive charged surface: 349.809  Negative charged surface: 300.508  Volume: 363.25
  Hydrophobic surface: 531.312  Hydrophilic surface: 119.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.