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ENAMINE-ZINC03279517

 MMsINC code: MMs01347160
Type: Neutral
Formula: C18H24FN5OS
SMILES:   S(CC(=O)N(C)C1CCCCC1)c1nnc(n1N)Cc1ccccc1F
InChI:   InChI=1/C18H24FN5OS/c1-23(14-8-3-2-4-9-14)17(25)12-26-18-22-21-16(24(18)20)11-13-7-5-6-10-15(13)19/h5-7,10,14H,2-4,8-9,11-12,20H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -5.0539  SlogP: 2.60497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513374  Sterimol/B1: 2.20493  Sterimol/B2: 3.87727  Sterimol/B3: 5.19492
  Sterimol/B4: 5.56038  Sterimol/L: 19.4885 
 
 Surface and Volume Properties
  Accessible surface: 640.909  Positive charged surface: 416.052  Negative charged surface: 224.857  Volume: 351.375
  Hydrophobic surface: 493.32  Hydrophilic surface: 147.589
 
 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.