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CHEMDIV-ZINC03009218

 MMsINC code: MMs00901693
Type: Neutral
Formula: C13H12FN3O3S
SMILES:   S1(=O)(=O)Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C)C1
InChI:   InChI=1/C13H12FN3O3S/c1-8(18)15-13-11-6-21(19,20)7-12(11)16-17(13)10-4-2-9(14)3-5-10/h2-5H,6-7H2,1H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=107.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.321 g/mol  logS: -2.71453  SlogP: 1.931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761032  Sterimol/B1: 2.08613  Sterimol/B2: 2.38536  Sterimol/B3: 4.21174
  Sterimol/B4: 8.6721  Sterimol/L: 14.5699 
 
 Surface and Volume Properties
  Accessible surface: 496.821  Positive charged surface: 253.453  Negative charged surface: 243.368  Volume: 251.5
  Hydrophobic surface: 376.655  Hydrophilic surface: 120.166
 
 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.