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IFLAB-ZINC04941698

 MMsINC code: MMs02068857
Type: Neutral
Formula: C15H15FN4O3S
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(=O)NCCO)C1
InChI:   InChI=1/C15H15FN4O3S/c16-9-1-3-10(4-2-9)20-13(11-7-24-8-12(11)19-20)18-15(23)14(22)17-5-6-21/h1-4,21H,5-8H2,(H,17,22)(H,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.374 g/mol  logS: -3.55791  SlogP: 1.338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056754  Sterimol/B1: 2.43744  Sterimol/B2: 4.02666  Sterimol/B3: 4.98376
  Sterimol/B4: 7.96427  Sterimol/L: 15.0681 
 
 Surface and Volume Properties
  Accessible surface: 577.559  Positive charged surface: 340.574  Negative charged surface: 236.984  Volume: 297.375
  Hydrophobic surface: 372.272  Hydrophilic surface: 205.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.