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ENAMINE-ZINC03434870

 MMsINC code: MMs01440011
Type: Neutral
Formula: C16H12Cl2N4OS
SMILES:   Clc1cc(cc(Cl)c1)-c1oc(C)c(C=2Sc3n(N=2)c(nn3)C)c1C
InChI:   InChI=1/C16H12Cl2N4OS/c1-7-13(15-21-22-9(3)19-20-16(22)24-15)8(2)23-14(7)10-4-11(17)6-12(18)5-10/h4-6H,1-3H3

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Potential Energy
Epot(MMFF94)=83.8437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.271 g/mol  logS: -7.34412  SlogP: 5.08576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964082  Sterimol/B1: 2.87659  Sterimol/B2: 4.20407  Sterimol/B3: 4.76423
  Sterimol/B4: 7.12339  Sterimol/L: 16.1133 
 
 Surface and Volume Properties
  Accessible surface: 599.694  Positive charged surface: 235.797  Negative charged surface: 363.897  Volume: 318.875
  Hydrophobic surface: 515.281  Hydrophilic surface: 84.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.