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PUBCHEM-ZINC06074301

 MMsINC code: MMs03526996
Type: Neutral
Formula: C21H30FN3O4S
SMILES:   S(=O)(CC(=O)N(CC(=O)NC(C)(C)C)C1CCCC1)CC(=O)Nc1ccc(F)cc1
InChI:   InChI=1/C21H30FN3O4S/c1-21(2,3)24-18(26)12-25(17-6-4-5-7-17)20(28)14-30(29)13-19(27)23-16-10-8-15(22)9-11-16/h8-11,17H,4-7,12-14H2,1-3H3,(H,23,27)(H,24,26)/t30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.552 g/mol  logS: -4.3193  SlogP: 2.1988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401947  Sterimol/B1: 2.29384  Sterimol/B2: 3.35869  Sterimol/B3: 4.14752
  Sterimol/B4: 9.89574  Sterimol/L: 20.4696 
 
 Surface and Volume Properties
  Accessible surface: 733.663  Positive charged surface: 480.709  Negative charged surface: 252.954  Volume: 409.125
  Hydrophobic surface: 566.091  Hydrophilic surface: 167.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.