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IFLAB-ZINC04941706

 MMsINC code: MMs02068864
Type: Neutral
Formula: C17H19FN4O3S
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(=O)NC(COC)C)C1
InChI:   InChI=1/C17H19FN4O3S/c1-10(7-25-2)19-16(23)17(24)20-15-13-8-26-9-14(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)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=131.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -4.2303  SlogP: 2.3806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482434  Sterimol/B1: 2.41693  Sterimol/B2: 3.84572  Sterimol/B3: 4.04498
  Sterimol/B4: 9.23444  Sterimol/L: 16.4186 
 
 Surface and Volume Properties
  Accessible surface: 632.757  Positive charged surface: 400.059  Negative charged surface: 232.698  Volume: 334
  Hydrophobic surface: 466.392  Hydrophilic surface: 166.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.