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ASINEX-ZINC00663807

 MMsINC code: MMs00146874
Type: Neutral
Formula: C21H20F3N3O2S
SMILES:   S(CCN1CCCCC1)c1nc(cc(C(F)(F)F)c1C#N)-c1cc2OCOc2cc1
InChI:   InChI=1/C21H20F3N3O2S/c22-21(23,24)16-11-17(14-4-5-18-19(10-14)29-13-28-18)26-20(15(16)12-25)30-9-8-27-6-2-1-3-7-27/h4-5,10-11H,1-3,6-9,13H2

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Potential Energy
Epot(MMFF94)=76.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.47 g/mol  logS: -5.8692  SlogP: 5.25728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356449  Sterimol/B1: 3.15314  Sterimol/B2: 3.23481  Sterimol/B3: 5.80097
  Sterimol/B4: 9.43959  Sterimol/L: 16.0753 
 
 Surface and Volume Properties
  Accessible surface: 659.234  Positive charged surface: 374.149  Negative charged surface: 279.55  Volume: 376.25
  Hydrophobic surface: 408.255  Hydrophilic surface: 250.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00146875
ASINEX-ZINC00663807