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ENAMINE-ZINC03301578

 MMsINC code: MMs01358873
Type: Neutral
Formula: C20H14ClFN2O2S
SMILES:   Clc1ccccc1OCCOc1ncnc2scc(c12)-c1ccc(F)cc1
InChI:   InChI=1/C20H14ClFN2O2S/c21-16-3-1-2-4-17(16)25-9-10-26-19-18-15(11-27-20(18)24-12-23-19)13-5-7-14(22)8-6-13/h1-8,11-12H,9-10H2

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Potential Energy
Epot(MMFF94)=90.3148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.861 g/mol  logS: -8.21468  SlogP: 5.6086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102228  Sterimol/B1: 2.42857  Sterimol/B2: 4.63789  Sterimol/B3: 5.83844
  Sterimol/B4: 6.19195  Sterimol/L: 15.7828 
 
 Surface and Volume Properties
  Accessible surface: 572.279  Positive charged surface: 289.005  Negative charged surface: 279.357  Volume: 344.5
  Hydrophobic surface: 500.641  Hydrophilic surface: 71.638
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.