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ENAMINE-ZINC03238114

 MMsINC code: MMs01323191
Type: Neutral
Formula: C13H7F3N4OS2
SMILES:   s1c2c(nc1NC(=O)CSc1ncccn1)c(F)c(F)c(F)c2
InChI:   InChI=1/C13H7F3N4OS2/c14-6-4-7-11(10(16)9(6)15)20-13(23-7)19-8(21)5-22-12-17-2-1-3-18-12/h1-4H,5H2,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.352 g/mol  logS: -6.0791  SlogP: 3.2344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00211915  Sterimol/B1: 2.37451  Sterimol/B2: 2.3756  Sterimol/B3: 3.80122
  Sterimol/B4: 4.3871  Sterimol/L: 18.626 
 
 Surface and Volume Properties
  Accessible surface: 536.513  Positive charged surface: 281.679  Negative charged surface: 254.834  Volume: 269.625
  Hydrophobic surface: 392.097  Hydrophilic surface: 144.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.