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CHEMDIV-ZINC06799068

 MMsINC code: MMs01027461
Type: Neutral
Formula: C21H18ClN3O2S
SMILES:   Clc1ccc(cc1)CNC(=O)C(N1N=C(c2sc3c(c2C1=O)cccc3)C)C
InChI:   InChI=1/C21H18ClN3O2S/c1-12-19-18(16-5-3-4-6-17(16)28-19)21(27)25(24-12)13(2)20(26)23-11-14-7-9-15(22)10-8-14/h3-10,13H,11H2,1-2H3,(H,23,26)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.913 g/mol  logS: -6.74814  SlogP: 4.7058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470336  Sterimol/B1: 2.09946  Sterimol/B2: 2.9856  Sterimol/B3: 5.00078
  Sterimol/B4: 8.97869  Sterimol/L: 20.5716 
 
 Surface and Volume Properties
  Accessible surface: 669.928  Positive charged surface: 330.671  Negative charged surface: 334.177  Volume: 372.625
  Hydrophobic surface: 579.04  Hydrophilic surface: 90.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.