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ENAMINE-ZINC06851866

 MMsINC code: MMs01706579
Type: Neutral
Formula: C21H17ClFN3OS
SMILES:   Clc1c2c(sc1C(=O)N1CCN(CC1)Cc1ccc(cc1)C#N)cc(F)cc2
InChI:   InChI=1/C21H17ClFN3OS/c22-19-17-6-5-16(23)11-18(17)28-20(19)21(27)26-9-7-25(8-10-26)13-15-3-1-14(12-24)2-4-15/h1-6,11H,7-10,13H2

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Potential Energy
Epot(MMFF94)=102.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.904 g/mol  logS: -6.2732  SlogP: 4.78988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623113  Sterimol/B1: 3.28136  Sterimol/B2: 3.91581  Sterimol/B3: 5.49853
  Sterimol/B4: 6.52887  Sterimol/L: 17.2003 
 
 Surface and Volume Properties
  Accessible surface: 648.291  Positive charged surface: 340.188  Negative charged surface: 302.755  Volume: 363.125
  Hydrophobic surface: 534.349  Hydrophilic surface: 113.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01706580
ENAMINE-ZINC06851866