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PUBCHEM-ZINC02940752

 MMsINC code: MMs02963532
Type: Neutral
Formula: C17H15FN4O3S
SMILES:   s1c2N=CN(CC(=O)NCC(=O)Nc3ccc(F)cc3)C(=O)c2cc1C
InChI:   InChI=1/C17H15FN4O3S/c1-10-6-13-16(26-10)20-9-22(17(13)25)8-15(24)19-7-14(23)21-12-4-2-11(18)3-5-12/h2-6,9H,7-8H2,1H3,(H,19,24)(H,21,23)

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Potential Energy
Epot(MMFF94)=68.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.396 g/mol  logS: -4.72412  SlogP: 2.06612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257884  Sterimol/B1: 2.40275  Sterimol/B2: 3.07855  Sterimol/B3: 3.61482
  Sterimol/B4: 5.92566  Sterimol/L: 21.4509 
 
 Surface and Volume Properties
  Accessible surface: 622.485  Positive charged surface: 344.01  Negative charged surface: 278.474  Volume: 321.5
  Hydrophobic surface: 452.922  Hydrophilic surface: 169.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.