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CHEMDIV-ZINC05085034

 MMsINC code: MMs00988720
Type: Neutral
Formula: C17H15ClN2O3S
SMILES:   Clc1cc(ccc1NC(=O)Cn1c2sccc2cc1C(OC)=O)C
InChI:   InChI=1/C17H15ClN2O3S/c1-10-3-4-13(12(18)7-10)19-15(21)9-20-14(17(22)23-2)8-11-5-6-24-16(11)20/h3-8H,9H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.837 g/mol  logS: -5.72633  SlogP: 4.35632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908969  Sterimol/B1: 2.44918  Sterimol/B2: 4.93803  Sterimol/B3: 5.11138
  Sterimol/B4: 7.23981  Sterimol/L: 15.1639 
 
 Surface and Volume Properties
  Accessible surface: 587.736  Positive charged surface: 305.419  Negative charged surface: 277.488  Volume: 317
  Hydrophobic surface: 524.642  Hydrophilic surface: 63.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.