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PUBCHEM-ZINC01328195

 MMsINC code: MMs02797176
Type: Neutral
Formula: C23H24FN3O3S
SMILES:   S1CC(CC1=O)C(=O)N(C(C(=O)NC1CCCC1)c1ncccc1)c1ccc(F)cc1
InChI:   InChI=1/C23H24FN3O3S/c24-16-8-10-18(11-9-16)27(23(30)15-13-20(28)31-14-15)21(19-7-3-4-12-25-19)22(29)26-17-5-1-2-6-17/h3-4,7-12,15,17,21H,1-2,5-6,13-14H2,(H,26,29)/t15-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.527 g/mol  logS: -4.73356  SlogP: 3.729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301933  Sterimol/B1: 2.46308  Sterimol/B2: 6.71015  Sterimol/B3: 6.8197
  Sterimol/B4: 7.46136  Sterimol/L: 14.8087 
 
 Surface and Volume Properties
  Accessible surface: 663.081  Positive charged surface: 387.119  Negative charged surface: 275.962  Volume: 397.375
  Hydrophobic surface: 529.853  Hydrophilic surface: 133.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.