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CHEMDIV-ZINC04931427

 MMsINC code: MMs00970179
Type: Neutral
Formula: C16H19FN4O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(F)c(cc1)C)c1nc[nH]c1
InChI:   InChI=1/C16H19FN4O3S/c1-11-4-5-13(7-14(11)17)20-16(22)12-3-2-6-21(9-12)25(23,24)15-8-18-10-19-15/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,18,19)(H,20,22)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=68.9393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -2.97466  SlogP: 1.89662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509393  Sterimol/B1: 2.99406  Sterimol/B2: 3.57062  Sterimol/B3: 4.51717
  Sterimol/B4: 6.52717  Sterimol/L: 18.0134 
 
 Surface and Volume Properties
  Accessible surface: 596.855  Positive charged surface: 377.687  Negative charged surface: 219.168  Volume: 317.375
  Hydrophobic surface: 445.09  Hydrophilic surface: 151.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.