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CHEMSTAR-ZINC03202693

 MMsINC code: MMs01085438
Type: Neutral
Formula: C18H17Cl3N2O4S
SMILES:   ClC(Cl)(Cl)COC(=O)C=1N2C(SCC=1C)C(NC(=O)Cc1ccccc1)C2=O
InChI:   InChI=1/C18H17Cl3N2O4S/c1-10-8-28-16-13(22-12(24)7-11-5-3-2-4-6-11)15(25)23(16)14(10)17(26)27-9-18(19,20)21/h2-6,13,16H,7-9H2,1H3,(H,22,24)/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.769 g/mol  logS: -6.2336  SlogP: 3.23627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434453  Sterimol/B1: 3.19337  Sterimol/B2: 3.49707  Sterimol/B3: 4.50623
  Sterimol/B4: 8.45031  Sterimol/L: 18.9518 
 
 Surface and Volume Properties
  Accessible surface: 698.567  Positive charged surface: 281.394  Negative charged surface: 391.345  Volume: 379
  Hydrophobic surface: 367.337  Hydrophilic surface: 331.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.