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CHEMSTAR-ZINC00143346

 MMsINC code: MMs01073213
Type: Neutral
Formula: C13H12FN3O2S2
SMILES:   S(=O)(=O)(N)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1
InChI:   InChI=1/C13H12FN3O2S2/c14-9-1-3-10(4-2-9)16-13(20)17-11-5-7-12(8-6-11)21(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,20)

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Potential Energy
Epot(MMFF94)=89.8713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.388 g/mol  logS: -4.99028  SlogP: 2.282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551782  Sterimol/B1: 2.36831  Sterimol/B2: 3.69189  Sterimol/B3: 4.08031
  Sterimol/B4: 4.2588  Sterimol/L: 16.8868 
 
 Surface and Volume Properties
  Accessible surface: 518.163  Positive charged surface: 252.26  Negative charged surface: 265.903  Volume: 265.25
  Hydrophobic surface: 305.157  Hydrophilic surface: 213.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01073214
CHEMSTAR-ZINC00143346