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CHEMDIV-ZINC06752358

 MMsINC code: MMs01015541
Type: Tautomer
Formula: C16H15ClN4O3S
SMILES:   Clc1cc(NC(=O)CSc2nc3-c(n2)c[nH]cc3)c(OC)cc1OC
InChI:   InChI=1/C16H15ClN4O3S/c1-23-13-6-14(24-2)11(5-9(13)17)19-15(22)8-25-16-20-10-3-4-18-7-12(10)21-16/h3-7,18H,8H2,1-2H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.84 g/mol  logS: -5.00106  SlogP: 3.3109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00853809  Sterimol/B1: 2.37514  Sterimol/B2: 2.50251  Sterimol/B3: 2.96862
  Sterimol/B4: 8.61911  Sterimol/L: 20.749 
 
 Surface and Volume Properties
  Accessible surface: 626.922  Positive charged surface: 378.401  Negative charged surface: 248.521  Volume: 324.25
  Hydrophobic surface: 484.254  Hydrophilic surface: 142.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01015540
CHEMDIV-ZINC06752358