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ENAMINE-ZINC03248864

 MMsINC code: MMs01329437
Type: Neutral
Formula: C28H29NO5S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C)c1cc(ccc1)C(OCC(=O)c1ccc(cc1)C1CCCCC1
)=O
InChI:   InChI=1/C28H29NO5S/c1-20-7-5-11-25(17-20)29-35(32,33)26-12-6-10-24(18-26)28(31)34-19-27(30)23-15-13-22(14-16-23)21-8-3-2-4-9-21/h5-7,10-18,21,29H,2-4,8-9,19H2,1H3

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Potential Energy
Epot(MMFF94)=92.9182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.608 g/mol  logS: -8.9496  SlogP: 5.88322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486351  Sterimol/B1: 2.25123  Sterimol/B2: 2.32062  Sterimol/B3: 6.8817
  Sterimol/B4: 9.16814  Sterimol/L: 21.3802 
 
 Surface and Volume Properties
  Accessible surface: 805.808  Positive charged surface: 485.079  Negative charged surface: 320.729  Volume: 464.25
  Hydrophobic surface: 656.287  Hydrophilic surface: 149.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.