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ASINEX-ZINC00922051

 MMsINC code: MMs00221682
Type: Neutral
Formula: C27H29FN2O3S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(F)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C27H29FN2O3S/c1-33-23-15-13-22(14-16-23)30(25(31)18-24-8-5-17-34-24)26(19-9-11-20(28)12-10-19)27(32)29-21-6-3-2-4-7-21/h5,8-17,21,26H,2-4,6-7,18H2,1H3,(H,29,32)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.604 g/mol  logS: -6.87399  SlogP: 5.75717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146884  Sterimol/B1: 3.68307  Sterimol/B2: 3.73362  Sterimol/B3: 5.79115
  Sterimol/B4: 12.4336  Sterimol/L: 16.7944 
 
 Surface and Volume Properties
  Accessible surface: 752.214  Positive charged surface: 482.32  Negative charged surface: 269.893  Volume: 454.875
  Hydrophobic surface: 703.594  Hydrophilic surface: 48.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.