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IFLAB-ZINC04941695

 MMsINC code: MMs02068854
Type: Neutral
Formula: C16H17FN4O3S
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(=O)NCCOC)C1
InChI:   InChI=1/C16H17FN4O3S/c1-24-7-6-18-15(22)16(23)19-14-12-8-25-9-13(12)20-21(14)11-4-2-10(17)3-5-11/h2-5H,6-9H2,1H3,(H,18,22)(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -3.90309  SlogP: 1.9921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063448  Sterimol/B1: 2.55526  Sterimol/B2: 4.62654  Sterimol/B3: 6.06468
  Sterimol/B4: 6.90956  Sterimol/L: 16.0862 
 
 Surface and Volume Properties
  Accessible surface: 610.446  Positive charged surface: 390.118  Negative charged surface: 220.328  Volume: 315.25
  Hydrophobic surface: 450.09  Hydrophilic surface: 160.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.