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ENAMINE-ZINC05062602

 MMsINC code: MMs01581246
Type: Neutral
Formula: C21H27FN2O3S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(=O)NCCc1ccc(F)cc1)c1ccc(cc1)C
InChI:   InChI=1/C21H27FN2O3S/c1-15(2)14-20(24-28(26,27)19-10-4-16(3)5-11-19)21(25)23-13-12-17-6-8-18(22)9-7-17/h4-11,15,20,24H,12-14H2,1-3H3,(H,23,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.522 g/mol  logS: -5.55312  SlogP: 3.18599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834882  Sterimol/B1: 2.37297  Sterimol/B2: 2.41664  Sterimol/B3: 7.00853
  Sterimol/B4: 7.96669  Sterimol/L: 19.3687 
 
 Surface and Volume Properties
  Accessible surface: 681.739  Positive charged surface: 397.684  Negative charged surface: 284.054  Volume: 383.75
  Hydrophobic surface: 549.885  Hydrophilic surface: 131.854
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.