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ENAMINE-ZINC03431793

 MMsINC code: MMs01438144
Type: Neutral
Formula: C25H22N2O6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OCC(=O)Nc1ccccc1C(=O)C)=
O
InChI:   InChI=1/C25H22N2O6S/c1-17(28)21-10-3-4-11-22(21)26-24(29)16-33-25(30)19-8-6-9-20(15-19)34(31,32)27-14-13-18-7-2-5-12-23(18)27/h2-12,15H,13-14,16H2,1H3,(H,26,29)

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Potential Energy
Epot(MMFF94)=124.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.525 g/mol  logS: -5.9966  SlogP: 3.43607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047746  Sterimol/B1: 2.41422  Sterimol/B2: 3.80729  Sterimol/B3: 5.79729
  Sterimol/B4: 7.64201  Sterimol/L: 21.0547 
 
 Surface and Volume Properties
  Accessible surface: 757.481  Positive charged surface: 420.66  Negative charged surface: 336.821  Volume: 427
  Hydrophobic surface: 597.823  Hydrophilic surface: 159.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.