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IBS-ZINC00531935

 MMsINC code: MMs01748074
Type: Neutral
Formula: C13H10F2N4OS
SMILES:   S(Cc1c(F)cccc1F)c1nnc(n1N)-c1occc1
InChI:   InChI=1/C13H10F2N4OS/c14-9-3-1-4-10(15)8(9)7-21-13-18-17-12(19(13)16)11-5-2-6-20-11/h1-6H,7,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.312 g/mol  logS: -6.19742  SlogP: 3.0888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453194  Sterimol/B1: 3.40048  Sterimol/B2: 3.46725  Sterimol/B3: 3.96691
  Sterimol/B4: 4.01288  Sterimol/L: 17.5354 
 
 Surface and Volume Properties
  Accessible surface: 514.639  Positive charged surface: 246.372  Negative charged surface: 268.267  Volume: 252.125
  Hydrophobic surface: 379.104  Hydrophilic surface: 135.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.