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ENAMINE-ZINC03534290

 MMsINC code: MMs01495411
Type: Neutral
Formula: C20H27FN4O3S
SMILES:   S(CC(=O)N(CC(C)C)C=1C(=O)NC(=O)N(CCCC)C=1N)c1ccc(F)cc1
InChI:   InChI=1/C20H27FN4O3S/c1-4-5-10-24-18(22)17(19(27)23-20(24)28)25(11-13(2)3)16(26)12-29-15-8-6-14(21)7-9-15/h6-9,13H,4-5,10-12,22H2,1-3H3,(H,23,27,28)

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Potential Energy
Epot(MMFF94)=75.2529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -5.37098  SlogP: 2.8821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997098  Sterimol/B1: 2.11469  Sterimol/B2: 3.09838  Sterimol/B3: 5.44434
  Sterimol/B4: 9.12393  Sterimol/L: 18.9005 
 
 Surface and Volume Properties
  Accessible surface: 694.648  Positive charged surface: 409.985  Negative charged surface: 284.662  Volume: 390.5
  Hydrophobic surface: 448.696  Hydrophilic surface: 245.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.