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ENAMINE-ZINC02629275

 MMsINC code: MMs01261118
Type: Neutral
Formula: C16H14Cl2N4OS2
SMILES:   Clc1c(C)c(Cl)cnc1NC(=O)CSc1ncnc2sc(cc12)CC
InChI:   InChI=1/C16H14Cl2N4OS2/c1-3-9-4-10-15(20-7-21-16(10)25-9)24-6-12(23)22-14-13(18)8(2)11(17)5-19-14/h4-5,7H,3,6H2,1-2H3,(H,19,22,23)

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Potential Energy
Epot(MMFF94)=70.4654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.353 g/mol  logS: -7.07909  SlogP: 4.99469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113442  Sterimol/B1: 2.05563  Sterimol/B2: 2.80699  Sterimol/B3: 3.43885
  Sterimol/B4: 8.0807  Sterimol/L: 18.9527 
 
 Surface and Volume Properties
  Accessible surface: 639.583  Positive charged surface: 346.476  Negative charged surface: 287.37  Volume: 343.875
  Hydrophobic surface: 464.549  Hydrophilic surface: 175.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.