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CHEMBRIDGE-ZINC02991294

 MMsINC code: MMs00747213
Type: Neutral
Formula: C23H27FN2O2S
SMILES:   s1c2CC(CCc2c(C(=O)NCC=C)c1NC(=O)c1ccccc1F)C(C)(C)C
InChI:   InChI=1/C23H27FN2O2S/c1-5-12-25-21(28)19-16-11-10-14(23(2,3)4)13-18(16)29-22(19)26-20(27)15-8-6-7-9-17(15)24/h5-9,14H,1,10-13H2,2-4H3,(H,25,28)(H,26,27)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=99.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.545 g/mol  logS: -7.40691  SlogP: 5.20624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484332  Sterimol/B1: 3.48111  Sterimol/B2: 4.15183  Sterimol/B3: 6.11236
  Sterimol/B4: 7.67343  Sterimol/L: 18.5654 
 
 Surface and Volume Properties
  Accessible surface: 696.282  Positive charged surface: 406.051  Negative charged surface: 290.231  Volume: 396.875
  Hydrophobic surface: 517.165  Hydrophilic surface: 179.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.