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PUBCHEM-ZINC00574081

 MMsINC code: MMs02707657
Type: Neutral
Formula: C15H13FN4OS2
SMILES:   s1c2cc(F)ccc2nc1NC(=O)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C15H13FN4OS2/c1-8-5-9(2)18-14(17-8)22-7-13(21)20-15-19-11-4-3-10(16)6-12(11)23-15/h3-6H,7H2,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=39.6885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.426 g/mol  logS: -6.11592  SlogP: 3.57304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00468598  Sterimol/B1: 1.969  Sterimol/B2: 2.51216  Sterimol/B3: 2.5135
  Sterimol/B4: 7.00163  Sterimol/L: 19.5093 
 
 Surface and Volume Properties
  Accessible surface: 584.734  Positive charged surface: 323.436  Negative charged surface: 261.298  Volume: 301.125
  Hydrophobic surface: 443.843  Hydrophilic surface: 140.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.