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ENAMINE-ZINC02638223

 MMsINC code: MMs01267106
Type: Neutral
Formula: C24H26N2O5S
SMILES:   S(=O)(=O)(NC(=O)c1cc(n(C(Cc2ccccc2)C(OC)=O)c1C)C)c1ccc(cc1)C
InChI:   InChI=1/C24H26N2O5S/c1-16-10-12-20(13-11-16)32(29,30)25-23(27)21-14-17(2)26(18(21)3)22(24(28)31-4)15-19-8-6-5-7-9-19/h5-14,22H,15H2,1-4H3,(H,25,27)/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=69.7128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.547 g/mol  logS: -5.25343  SlogP: 3.58433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113519  Sterimol/B1: 2.43186  Sterimol/B2: 3.51282  Sterimol/B3: 6.72078
  Sterimol/B4: 7.67623  Sterimol/L: 19.4164 
 
 Surface and Volume Properties
  Accessible surface: 720.771  Positive charged surface: 414.868  Negative charged surface: 305.904  Volume: 422.125
  Hydrophobic surface: 604.752  Hydrophilic surface: 116.019
 
 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.