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IFLAB-ZINC04941704

 MMsINC code: MMs02068862
Type: Neutral
Formula: C17H19FN4O3S
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(=O)NC(CC)CO)C1
InChI:   InChI=1/C17H19FN4O3S/c1-2-11(7-23)19-16(24)17(25)20-15-13-8-26-9-14(13)21-22(15)12-5-3-10(18)4-6-12/h3-6,11,23H,2,7-9H2,1H3,(H,19,24)(H,20,25)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -4.08689  SlogP: 2.1166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618499  Sterimol/B1: 2.34166  Sterimol/B2: 4.16068  Sterimol/B3: 4.2018
  Sterimol/B4: 9.39808  Sterimol/L: 14.4842 
 
 Surface and Volume Properties
  Accessible surface: 616.616  Positive charged surface: 380.947  Negative charged surface: 235.668  Volume: 330.125
  Hydrophobic surface: 420.065  Hydrophilic surface: 196.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.