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CHEMBRIDGE-ZINC04841565

 MMsINC code: MMs00798786
Type: Neutral
Formula: C12H12Cl2N4OS
SMILES:   Clc1cc(Cl)ccc1-c1nnc(SCC(=O)NC)n1C
InChI:   InChI=1/C12H12Cl2N4OS/c1-15-10(19)6-20-12-17-16-11(18(12)2)8-4-3-7(13)5-9(8)14/h3-5H,6H2,1-2H3,(H,15,19)

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Potential Energy
Epot(MMFF94)=40.4814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.227 g/mol  logS: -5.82734  SlogP: 2.9862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223939  Sterimol/B1: 2.76156  Sterimol/B2: 3.11091  Sterimol/B3: 4.15502
  Sterimol/B4: 4.77686  Sterimol/L: 18.857 
 
 Surface and Volume Properties
  Accessible surface: 537.441  Positive charged surface: 290.507  Negative charged surface: 246.934  Volume: 275.25
  Hydrophobic surface: 414.999  Hydrophilic surface: 122.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.