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ENAMINE-ZINC06078748

 MMsINC code: MMs01652830
Type: Neutral
Formula: C22H17ClFN3S
SMILES:   Clc1cc(ccc1)CSc1nnc(n1Cc1ccccc1)-c1ccccc1F
InChI:   InChI=1/C22H17ClFN3S/c23-18-10-6-9-17(13-18)15-28-22-26-25-21(19-11-4-5-12-20(19)24)27(22)14-16-7-2-1-3-8-16/h1-13H,14-15H2

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Potential Energy
Epot(MMFF94)=74.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.916 g/mol  logS: -8.75126  SlogP: 6.611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746657  Sterimol/B1: 2.46722  Sterimol/B2: 3.95338  Sterimol/B3: 4.24549
  Sterimol/B4: 8.05239  Sterimol/L: 18.0661 
 
 Surface and Volume Properties
  Accessible surface: 649.502  Positive charged surface: 305.885  Negative charged surface: 343.617  Volume: 375.375
  Hydrophobic surface: 579.599  Hydrophilic surface: 69.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.