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ENAMINE-ZINC05266966

 MMsINC code: MMs01605580
Type: Neutral
Formula: C16H14Cl2N4OS
SMILES:   Clc1cc(Cl)cnc1NC(=O)C(Sc1nc2c(n1C)cccc2)C
InChI:   InChI=1/C16H14Cl2N4OS/c1-9(15(23)21-14-11(18)7-10(17)8-19-14)24-16-20-12-5-3-4-6-13(12)22(16)2/h3-9H,1-2H3,(H,19,21,23)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=66.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.287 g/mol  logS: -6.16707  SlogP: 4.7536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230677  Sterimol/B1: 2.32422  Sterimol/B2: 4.05445  Sterimol/B3: 4.45782
  Sterimol/B4: 5.58196  Sterimol/L: 19.5786 
 
 Surface and Volume Properties
  Accessible surface: 611.891  Positive charged surface: 314.99  Negative charged surface: 296.9  Volume: 323.625
  Hydrophobic surface: 502.982  Hydrophilic surface: 108.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.