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ENAMINE-ZINC03547356

 MMsINC code: MMs01501485
Type: Neutral
Formula: C23H28FN3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C(NC(=O)c1ccc(cc1)C)C(C)C)c1ccc(F)c
c1
InChI:   InChI=1/C23H28FN3O4S/c1-16(2)21(25-22(28)18-6-4-17(3)5-7-18)23(29)26-12-14-27(15-13-26)32(30,31)20-10-8-19(24)9-11-20/h4-11,16,21H,12-15H2,1-3H3,(H,25,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.558 g/mol  logS: -4.95398  SlogP: 2.42162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900137  Sterimol/B1: 3.03804  Sterimol/B2: 4.06245  Sterimol/B3: 4.73471
  Sterimol/B4: 9.25147  Sterimol/L: 19.1433 
 
 Surface and Volume Properties
  Accessible surface: 716.362  Positive charged surface: 413.148  Negative charged surface: 303.214  Volume: 421.75
  Hydrophobic surface: 581.469  Hydrophilic surface: 134.893
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.