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ENAMINE-ZINC03466342

 MMsINC code: MMs01459748
Type: Neutral
Formula: C18H18FN5O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)NCC(=O)Nc2ccc(F)cc2)n1CC
InChI:   InChI=1/C18H18FN5O2S2/c1-2-24-17(14-4-3-9-27-14)22-23-18(24)28-11-16(26)20-10-15(25)21-13-7-5-12(19)6-8-13/h3-9H,2,10-11H2,1H3,(H,20,26)(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -6.59993  SlogP: 3.279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010335  Sterimol/B1: 2.13876  Sterimol/B2: 2.43581  Sterimol/B3: 3.72311
  Sterimol/B4: 7.119  Sterimol/L: 23.2176 
 
 Surface and Volume Properties
  Accessible surface: 682.763  Positive charged surface: 375.721  Negative charged surface: 307.042  Volume: 365
  Hydrophobic surface: 498.42  Hydrophilic surface: 184.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.