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IFLAB-ZINC01789713

 MMsINC code: MMs01986361
Type: Neutral
Formula: C15H11Cl3N4S
SMILES:   Clc1ccccc1-c1nnc(SCc2ccc(Cl)cc2Cl)n1N
InChI:   InChI=1/C15H11Cl3N4S/c16-10-6-5-9(13(18)7-10)8-23-15-21-20-14(22(15)19)11-3-1-2-4-12(11)17/h1-7H,8,19H2

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Potential Energy
Epot(MMFF94)=73.3464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.706 g/mol  logS: -8.24288  SlogP: 5.1778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406355  Sterimol/B1: 2.69817  Sterimol/B2: 3.73179  Sterimol/B3: 4.6199
  Sterimol/B4: 6.21216  Sterimol/L: 19.3887 
 
 Surface and Volume Properties
  Accessible surface: 587.491  Positive charged surface: 229.978  Negative charged surface: 357.513  Volume: 314.75
  Hydrophobic surface: 475.298  Hydrophilic surface: 112.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.