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PUBCHEM-ZINC02938894

 MMsINC code: MMs02963055
Type: Neutral
Formula: C20H25FN2O4S
SMILES:   S(=O)(=O)(NC(C(C)C)CC(=O)NCc1ccccc1OC)c1ccc(F)cc1
InChI:   InChI=1/C20H25FN2O4S/c1-14(2)18(23-28(25,26)17-10-8-16(21)9-11-17)12-20(24)22-13-15-6-4-5-7-19(15)27-3/h4-11,14,18,23H,12-13H2,1-3H3,(H,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.494 g/mol  logS: -4.12136  SlogP: 3.1101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816311  Sterimol/B1: 2.42254  Sterimol/B2: 3.43154  Sterimol/B3: 5.3893
  Sterimol/B4: 7.30155  Sterimol/L: 19.1546 
 
 Surface and Volume Properties
  Accessible surface: 666.297  Positive charged surface: 410.564  Negative charged surface: 255.733  Volume: 375.25
  Hydrophobic surface: 522.854  Hydrophilic surface: 143.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.