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CHEMBLOCK-ZINC04623762

 MMsINC code: MMs00564005
Type: Neutral
Formula: C17H17ClN2O4S
SMILES:   Clc1cc(NC(=O)c2cc(NC3CS(=O)(=O)CC3O)ccc2)ccc1
InChI:   InChI=1/C17H17ClN2O4S/c18-12-4-2-6-14(8-12)20-17(22)11-3-1-5-13(7-11)19-15-9-25(23,24)10-16(15)21/h1-8,15-16,19,21H,9-10H2,(H,20,22)/t15-,16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.852 g/mol  logS: -3.94309  SlogP: 2.1621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434207  Sterimol/B1: 2.54693  Sterimol/B2: 3.6285  Sterimol/B3: 4.31998
  Sterimol/B4: 7.60949  Sterimol/L: 18.2937 
 
 Surface and Volume Properties
  Accessible surface: 610.22  Positive charged surface: 292.339  Negative charged surface: 317.881  Volume: 322.625
  Hydrophobic surface: 435.142  Hydrophilic surface: 175.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.