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CHEMDIV-ZINC02724263

 MMsINC code: MMs00886927
Type: Neutral
Formula: C27H28FN3O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)N1CC(=O)Nc2c(cc(cc2)C)C1c1c
cc(F)cc1
InChI:   InChI=1/C27H28FN3O4S/c1-4-30(5-2)36(34,35)22-13-9-20(10-14-22)27(33)31-17-25(32)29-24-15-6-18(3)16-23(24)26(31)19-7-11-21(28)12-8-19/h6-16,26H,4-5,17H2,1-3H3,(H,29,32)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.602 g/mol  logS: -6.64863  SlogP: 4.44402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234235  Sterimol/B1: 2.43454  Sterimol/B2: 5.21377  Sterimol/B3: 5.84778
  Sterimol/B4: 8.921  Sterimol/L: 15.3788 
 
 Surface and Volume Properties
  Accessible surface: 720.116  Positive charged surface: 381.148  Negative charged surface: 338.968  Volume: 459.125
  Hydrophobic surface: 529.893  Hydrophilic surface: 190.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.