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IFLAB-ZINC04941689

 MMsINC code: MMs02068849
Type: Neutral
Formula: C17H19FN4O2S
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(=O)NCC(C)C)C1
InChI:   InChI=1/C17H19FN4O2S/c1-10(2)7-19-16(23)17(24)20-15-13-8-25-9-14(13)21-22(15)12-5-3-11(18)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,19,23)(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.429 g/mol  logS: -4.4912  SlogP: 3.0017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563591  Sterimol/B1: 2.05536  Sterimol/B2: 4.62517  Sterimol/B3: 6.6586
  Sterimol/B4: 6.69616  Sterimol/L: 15.9304 
 
 Surface and Volume Properties
  Accessible surface: 613.69  Positive charged surface: 355.116  Negative charged surface: 258.574  Volume: 324.875
  Hydrophobic surface: 425.399  Hydrophilic surface: 188.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.