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ASINEX-ZINC00922521

 MMsINC code: MMs00221895
Type: Neutral
Formula: C27H29FN2O3S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(O)cc1)Cc1ccc(F)cc1
InChI:   InChI=1/C27H29FN2O3S/c28-21-12-8-19(9-13-21)18-30(25(32)17-24-7-4-16-34-24)26(20-10-14-23(31)15-11-20)27(33)29-22-5-2-1-3-6-22/h4,7-16,22,26,31H,1-3,5-6,17-18H2,(H,29,33)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.604 g/mol  logS: -6.4057  SlogP: 5.71617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216915  Sterimol/B1: 2.44756  Sterimol/B2: 4.1311  Sterimol/B3: 6.22245
  Sterimol/B4: 11.0676  Sterimol/L: 18.0948 
 
 Surface and Volume Properties
  Accessible surface: 738.459  Positive charged surface: 446.498  Negative charged surface: 291.961  Volume: 451.375
  Hydrophobic surface: 640.328  Hydrophilic surface: 98.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.