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ENAMINE-ZINC03443296

 MMsINC code: MMs01445596
Type: Neutral
Formula: C16H13Cl2N3OS2
SMILES:   Clc1cc(Cl)ccc1NC(=O)CSc1ncnc2sc(cc12)CC
InChI:   InChI=1/C16H13Cl2N3OS2/c1-2-10-6-11-15(19-8-20-16(11)24-10)23-7-14(22)21-13-4-3-9(17)5-12(13)18/h3-6,8H,2,7H2,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=67.5332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.338 g/mol  logS: -7.8655  SlogP: 5.29127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233132  Sterimol/B1: 2.38485  Sterimol/B2: 2.50358  Sterimol/B3: 3.81661
  Sterimol/B4: 8.16349  Sterimol/L: 18.6551 
 
 Surface and Volume Properties
  Accessible surface: 626.602  Positive charged surface: 300.903  Negative charged surface: 320.239  Volume: 331.5
  Hydrophobic surface: 465.936  Hydrophilic surface: 160.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.