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ENAMINE-ZINC03556547

 MMsINC code: MMs01506731
Type: Neutral
Formula: C23H28N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(OC(C(=O)N(CC)c1ccccc1)C)=O
InChI:   InChI=1/C23H28N2O5S/c1-3-25(20-10-6-4-7-11-20)22(26)18(2)30-23(27)19-12-14-21(15-13-19)31(28,29)24-16-8-5-9-17-24/h4,6-7,10-15,18H,3,5,8-9,16-17H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=111.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.552 g/mol  logS: -4.97918  SlogP: 3.4596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524629  Sterimol/B1: 1.97306  Sterimol/B2: 3.65374  Sterimol/B3: 6.46272
  Sterimol/B4: 7.15463  Sterimol/L: 20.1801 
 
 Surface and Volume Properties
  Accessible surface: 729.887  Positive charged surface: 439.298  Negative charged surface: 290.59  Volume: 415.25
  Hydrophobic surface: 585.771  Hydrophilic surface: 144.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.