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IBS-ZINC02453286

 MMsINC code: MMs01868843
Type: Neutral
Formula: C20H15F2N3OS
SMILES:   S(Cc1cc(F)ccc1)c1nnc(n1Cc1occc1)-c1ccccc1F
InChI:   InChI=1/C20H15F2N3OS/c21-15-6-3-5-14(11-15)13-27-20-24-23-19(17-8-1-2-9-18(17)22)25(20)12-16-7-4-10-26-16/h1-11H,12-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.422 g/mol  logS: -8.06352  SlogP: 5.6897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746826  Sterimol/B1: 2.43359  Sterimol/B2: 2.45971  Sterimol/B3: 5.23323
  Sterimol/B4: 7.63298  Sterimol/L: 18.1167 
 
 Surface and Volume Properties
  Accessible surface: 618.463  Positive charged surface: 299.239  Negative charged surface: 319.224  Volume: 341
  Hydrophobic surface: 544.125  Hydrophilic surface: 74.338
 
 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.