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CHEMBLOCK-ZINC01426748

 MMsINC code: MMs00521366
Type: Neutral
Formula: C17H16ClNO2S
SMILES:   Clc1cc(NC(=O)c2sc(cc2)C#CC(O)(C)C)ccc1C
InChI:   InChI=1/C17H16ClNO2S/c1-11-4-5-12(10-14(11)18)19-16(20)15-7-6-13(22-15)8-9-17(2,3)21/h4-7,10,21H,1-3H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=51.8799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.839 g/mol  logS: -5.5629  SlogP: 4.08463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209346  Sterimol/B1: 3.17775  Sterimol/B2: 3.40087  Sterimol/B3: 3.47042
  Sterimol/B4: 5.13883  Sterimol/L: 19.2847 
 
 Surface and Volume Properties
  Accessible surface: 614.938  Positive charged surface: 305.63  Negative charged surface: 309.308  Volume: 309.25
  Hydrophobic surface: 489.179  Hydrophilic surface: 125.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.