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ENAMINE-ZINC04469199

 MMsINC code: MMs01539644
Type: Neutral
Formula: C20H23FN4O2S
SMILES:   S(C(C(=O)NCc1occc1)C)c1nnc(n1CC(C)C)-c1ccccc1F
InChI:   InChI=1/C20H23FN4O2S/c1-13(2)12-25-18(16-8-4-5-9-17(16)21)23-24-20(25)28-14(3)19(26)22-11-15-7-6-10-27-15/h4-10,13-14H,11-12H2,1-3H3,(H,22,26)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=61.4912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -7.23117  SlogP: 4.663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061137  Sterimol/B1: 2.10184  Sterimol/B2: 4.15455  Sterimol/B3: 4.23357
  Sterimol/B4: 7.92839  Sterimol/L: 20.229 
 
 Surface and Volume Properties
  Accessible surface: 677.474  Positive charged surface: 377.589  Negative charged surface: 299.885  Volume: 377.5
  Hydrophobic surface: 509.484  Hydrophilic surface: 167.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.