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PUBCHEM-ZINC01811231

 MMsINC code: MMs02821506
Type: Neutral
Formula: C27H26F3N5OS2
SMILES:   s1c(cnc1NC(=O)CSc1nnc(n1-c1ccccc1)C1CCCCC1)Cc1cc(ccc1)C(F)(F
)F
InChI:   InChI=1/C27H26F3N5OS2/c28-27(29,30)20-11-7-8-18(14-20)15-22-16-31-25(38-22)32-23(36)17-37-26-34-33-24(19-9-3-1-4-10-19)35(26)21-12-5-2-6-13-21/h2,5-8,11-14,16,19H,1,3-4,9-10,15,17H2,(H,31,32,36)

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Potential Energy
Epot(MMFF94)=116.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.665 g/mol  logS: -9.64404  SlogP: 7.42337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043039  Sterimol/B1: 2.5425  Sterimol/B2: 3.57926  Sterimol/B3: 4.83148
  Sterimol/B4: 8.64906  Sterimol/L: 23.5171 
 
 Surface and Volume Properties
  Accessible surface: 857.439  Positive charged surface: 472.917  Negative charged surface: 384.522  Volume: 489.875
  Hydrophobic surface: 624.903  Hydrophilic surface: 232.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.