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IBS-ZINC00530715

 MMsINC code: MMs01747639
Type: Neutral
Formula: C15H8FN3O2S
SMILES:   S\1c2n(nc(n2)-c2ccc(F)cc2)C(=O)/C/1=C\c1occc1
InChI:   InChI=1/C15H8FN3O2S/c16-10-5-3-9(4-6-10)13-17-15-19(18-13)14(20)12(22-15)8-11-2-1-7-21-11/h1-8H/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.312 g/mol  logS: -6.51245  SlogP: 3.4642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00222202  Sterimol/B1: 2.32463  Sterimol/B2: 2.37056  Sterimol/B3: 3.18984
  Sterimol/B4: 6.10671  Sterimol/L: 17.5147 
 
 Surface and Volume Properties
  Accessible surface: 516.076  Positive charged surface: 230.235  Negative charged surface: 285.841  Volume: 261.375
  Hydrophobic surface: 430.054  Hydrophilic surface: 86.022
 
 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: no related molecules available.