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IFLAB-ZINC03008129

 MMsINC code: MMs02004601
Type: Neutral
Formula: C20H18FN3OS
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)c2cc(C)c(cc2)C)C1
InChI:   InChI=1/C20H18FN3OS/c1-12-3-4-14(9-13(12)2)20(25)22-19-17-10-26-11-18(17)23-24(19)16-7-5-15(21)6-8-16/h3-9H,10-11H2,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=138.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.448 g/mol  logS: -6.30362  SlogP: 5.16014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439462  Sterimol/B1: 2.92405  Sterimol/B2: 3.43914  Sterimol/B3: 5.42798
  Sterimol/B4: 8.26566  Sterimol/L: 14.3108 
 
 Surface and Volume Properties
  Accessible surface: 606.575  Positive charged surface: 323.819  Negative charged surface: 282.756  Volume: 337.75
  Hydrophobic surface: 507.571  Hydrophilic surface: 99.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.