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CHEMBLOCK-ZINC00111462

 MMsINC code: MMs00499484
Type: Neutral
Formula: C14H10FN3O2S2
SMILES:   s1nc(SCc2ccc(F)cc2)nc1NC(=O)c1occc1
InChI:   InChI=1/C14H10FN3O2S2/c15-10-5-3-9(4-6-10)8-21-14-17-13(22-18-14)16-12(19)11-2-1-7-20-11/h1-7H,8H2,(H,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.383 g/mol  logS: -6.73067  SlogP: 4.0812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277264  Sterimol/B1: 3.61891  Sterimol/B2: 3.62225  Sterimol/B3: 3.65138
  Sterimol/B4: 4.22351  Sterimol/L: 20.208 
 
 Surface and Volume Properties
  Accessible surface: 561.879  Positive charged surface: 294.618  Negative charged surface: 267.262  Volume: 279.75
  Hydrophobic surface: 414.471  Hydrophilic surface: 147.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.