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PUBCHEM-ZINC05977179

 MMsINC code: MMs03472608
Type: Neutral
Formula: C17H16Cl2N2O3S
SMILES:   Clc1cc(NC(=S)NC(=O)c2cc(OC(C)C)ccc2)cc(Cl)c1O
InChI:   InChI=1/C17H16Cl2N2O3S/c1-9(2)24-12-5-3-4-10(6-12)16(23)21-17(25)20-11-7-13(18)15(22)14(19)8-11/h3-9,22H,1-2H3,(H2,20,21,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.298 g/mol  logS: -6.62979  SlogP: 4.613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237291  Sterimol/B1: 2.27531  Sterimol/B2: 4.68509  Sterimol/B3: 4.76748
  Sterimol/B4: 4.80853  Sterimol/L: 19.9335 
 
 Surface and Volume Properties
  Accessible surface: 640.812  Positive charged surface: 305.071  Negative charged surface: 335.741  Volume: 338.875
  Hydrophobic surface: 443.262  Hydrophilic surface: 197.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.