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CHEMBLOCK-ZINC01425634

 MMsINC code: MMs00520736
Type: Neutral
Formula: C11H11ClFN5OS
SMILES:   Clc1cc(NC(=O)CSc2nnc(n2N)C)ccc1F
InChI:   InChI=1/C11H11ClFN5OS/c1-6-16-17-11(18(6)14)20-5-10(19)15-7-2-3-9(13)8(12)4-7/h2-4H,5,14H2,1H3,(H,15,19)

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Potential Energy
Epot(MMFF94)=59.5077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.76 g/mol  logS: -4.60444  SlogP: 1.82362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140579  Sterimol/B1: 2.72537  Sterimol/B2: 3.0209  Sterimol/B3: 3.42532
  Sterimol/B4: 4.41734  Sterimol/L: 17.5867 
 
 Surface and Volume Properties
  Accessible surface: 528.591  Positive charged surface: 262.089  Negative charged surface: 266.502  Volume: 257.25
  Hydrophobic surface: 348.502  Hydrophilic surface: 180.089
 
 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.