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ENAMINE-ZINC02369091

 MMsINC code: MMs01250389
Type: Neutral
Formula: C15H11Cl3N4S
SMILES:   Clc1cc(Cl)ccc1CSc1nnc(n1N)-c1cc(Cl)ccc1
InChI:   InChI=1/C15H11Cl3N4S/c16-11-3-1-2-9(6-11)14-20-21-15(22(14)19)23-8-10-4-5-12(17)7-13(10)18/h1-7H,8,19H2

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Potential Energy
Epot(MMFF94)=61.3037 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: 0.0410067  Sterimol/B1: 2.6483  Sterimol/B2: 3.66783  Sterimol/B3: 4.75173
  Sterimol/B4: 6.02048  Sterimol/L: 19.3829 
 
 Surface and Volume Properties
  Accessible surface: 591.7  Positive charged surface: 223.414  Negative charged surface: 368.286  Volume: 314.625
  Hydrophobic surface: 471.705  Hydrophilic surface: 119.995
 
 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.