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PUBCHEM-ZINC02184420

 MMsINC code: MMs02882977
Type: Neutral
Formula: C17H20FN3O2S
SMILES:   S(CC(=O)NCCC)C1=N\C(=C/c2ccc(F)cc2)\C(=O)N1CC
InChI:   InChI=1/C17H20FN3O2S/c1-3-9-19-15(22)11-24-17-20-14(16(23)21(17)4-2)10-12-5-7-13(18)8-6-12/h5-8,10H,3-4,9,11H2,1-2H3,(H,19,22)/b14-10+

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Potential Energy
Epot(MMFF94)=48.2409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.43 g/mol  logS: -4.99889  SlogP: 2.6441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272416  Sterimol/B1: 3.14076  Sterimol/B2: 3.29586  Sterimol/B3: 3.51308
  Sterimol/B4: 7.52961  Sterimol/L: 20.1543 
 
 Surface and Volume Properties
  Accessible surface: 632.92  Positive charged surface: 402.891  Negative charged surface: 230.03  Volume: 326.375
  Hydrophobic surface: 480.744  Hydrophilic surface: 152.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.