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PUBCHEM-ZINC04185031

 MMsINC code: MMs03096953
Type: Neutral
Formula: C27H27FN4O3S
SMILES:   s1cccc1C(=O)N1CCC2(N(CN(CC(=O)NCc3ccc(F)cc3)C2=O)c2ccccc2)CC
1
InChI:   InChI=1/C27H27FN4O3S/c28-21-10-8-20(9-11-21)17-29-24(33)18-31-19-32(22-5-2-1-3-6-22)27(26(31)35)12-14-30(15-13-27)25(34)23-7-4-16-36-23/h1-11,16H,12-15,17-19H2,(H,29,33)

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Potential Energy
Epot(MMFF94)=185.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.602 g/mol  logS: -5.66219  SlogP: 3.7511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697875  Sterimol/B1: 2.43592  Sterimol/B2: 3.37947  Sterimol/B3: 4.28671
  Sterimol/B4: 13.3045  Sterimol/L: 19.0117 
 
 Surface and Volume Properties
  Accessible surface: 768.817  Positive charged surface: 442.533  Negative charged surface: 326.284  Volume: 461.875
  Hydrophobic surface: 662.965  Hydrophilic surface: 105.852
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.