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ENAMINE-ZINC03591882

 MMsINC code: MMs01518971
Type: Neutral
Formula: C17H13ClFN3OS
SMILES:   Clc1cc(Nc2sc(C(=O)Nc3ccccc3)c(n2)C)ccc1F
InChI:   InChI=1/C17H13ClFN3OS/c1-10-15(16(23)21-11-5-3-2-4-6-11)24-17(20-10)22-12-7-8-14(19)13(18)9-12/h2-9H,1H3,(H,20,22)(H,21,23)

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Potential Energy
Epot(MMFF94)=86.2222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.828 g/mol  logS: -5.94214  SlogP: 5.23992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033055  Sterimol/B1: 2.30216  Sterimol/B2: 2.82533  Sterimol/B3: 4.07125
  Sterimol/B4: 9.04698  Sterimol/L: 16.8869 
 
 Surface and Volume Properties
  Accessible surface: 586.469  Positive charged surface: 287.258  Negative charged surface: 299.211  Volume: 309.5
  Hydrophobic surface: 507.538  Hydrophilic surface: 78.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.