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CHEMDIV-ZINC05036597

 MMsINC code: MMs00982270
Type: Neutral
Formula: C17H17ClN2OS
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C17H17ClN2OS/c1-4-20-13-9-16(18)22-15(13)8-14(20)17(21)19-12-6-5-10(2)7-11(12)3/h5-9H,4H2,1-3H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.855 g/mol  logS: -5.3214  SlogP: 5.51164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031433  Sterimol/B1: 2.02199  Sterimol/B2: 2.57558  Sterimol/B3: 3.93564
  Sterimol/B4: 7.394  Sterimol/L: 18.0091 
 
 Surface and Volume Properties
  Accessible surface: 570.262  Positive charged surface: 287.333  Negative charged surface: 282.93  Volume: 310.375
  Hydrophobic surface: 520.898  Hydrophilic surface: 49.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.