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ENAMINE-ZINC03570848

MMsINC code: MMs01513724

Type: Neutral
Formula: C23H27N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C1CC(=O)N(Cc2ccccc2)C1=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C23H27N3O4S/c1-17-8-9-20(14-18(17)2)31(29,30)25-12-10-24(11-13-25)21-15-22(27)26(23(21)28)16-19-6-4-3-5-7-19/h3-9,14,21H,10-13,15-16H2,1-2H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=85.4751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.552 g/mol  logS: -4.54556  SlogP: 2.20384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274377  Sterimol/B1: 3.35966  Sterimol/B2: 3.50838  Sterimol/B3: 5.73522
  Sterimol/B4: 8.41933  Sterimol/L: 13.9027 
 
 Surface and Volume Properties
  Accessible surface: 607.042  Positive charged surface: 374.303  Negative charged surface: 232.739  Volume: 409.5
  Hydrophobic surface: 482.845  Hydrophilic surface: 124.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.