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IFLAB-ZINC04941688

 MMsINC code: MMs02068848
Type: Neutral
Formula: C17H19FN4O2S
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(=O)NCCCC)C1
InChI:   InChI=1/C17H19FN4O2S/c1-2-3-8-19-16(23)17(24)20-15-13-9-25-10-14(13)21-22(15)12-6-4-11(18)5-7-12/h4-7H,2-3,8-10H2,1H3,(H,19,23)(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.429 g/mol  logS: -4.80465  SlogP: 3.1458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351562  Sterimol/B1: 2.84202  Sterimol/B2: 3.58834  Sterimol/B3: 6.32914
  Sterimol/B4: 7.06854  Sterimol/L: 17.1708 
 
 Surface and Volume Properties
  Accessible surface: 625.497  Positive charged surface: 378.086  Negative charged surface: 247.411  Volume: 326
  Hydrophobic surface: 446.004  Hydrophilic surface: 179.493
 
 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.