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IBS-ZINC02210760

 MMsINC code: MMs01803958
Type: Neutral
Formula: C21H17F2N3O2S
SMILES:   S(Cc1c(F)cccc1F)c1nnc(n1Cc1occc1)COc1ccccc1
InChI:   InChI=1/C21H17F2N3O2S/c22-18-9-4-10-19(23)17(18)14-29-21-25-24-20(13-28-15-6-2-1-3-7-15)26(21)12-16-8-5-11-27-16/h1-11H,12-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.448 g/mol  logS: -7.02796  SlogP: 5.8681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049436  Sterimol/B1: 3.12138  Sterimol/B2: 3.6771  Sterimol/B3: 4.20341
  Sterimol/B4: 6.43509  Sterimol/L: 20.0918 
 
 Surface and Volume Properties
  Accessible surface: 655.619  Positive charged surface: 333.751  Negative charged surface: 321.869  Volume: 368.125
  Hydrophobic surface: 567.014  Hydrophilic surface: 88.605
 
 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.