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IBS-ZINC00533444

 MMsINC code: MMs01748604
Type: Neutral
Formula: C10H9Cl2N5OS
SMILES:   Clc1cc(Cl)ccc1-c1nnc(SCC(=O)N)n1N
InChI:   InChI=1/C10H9Cl2N5OS/c11-5-1-2-6(7(12)3-5)9-15-16-10(17(9)14)19-4-8(13)18/h1-3H,4,14H2,(H2,13,18)

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Potential Energy
Epot(MMFF94)=50.3637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.188 g/mol  logS: -6.01925  SlogP: 1.5431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261167  Sterimol/B1: 2.11319  Sterimol/B2: 3.02822  Sterimol/B3: 3.69833
  Sterimol/B4: 5.69531  Sterimol/L: 17.5024 
 
 Surface and Volume Properties
  Accessible surface: 508.845  Positive charged surface: 231.458  Negative charged surface: 277.387  Volume: 251.5
  Hydrophobic surface: 278.954  Hydrophilic surface: 229.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.