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NCID-ZINC06040162

 MMsINC code: MMs02518400
Type: Neutral
Formula: C28H31NO3S
SMILES:   S(=O)(NC(C(=C(c1ccccc1)c1ccccc1)C(OCC)=O)CCC)c1ccc(cc1)C
InChI:   InChI=1/C28H31NO3S/c1-4-12-25(29-33(31)24-19-17-21(3)18-20-24)27(28(30)32-5-2)26(22-13-8-6-9-14-22)23-15-10-7-11-16-23/h6-11,13-20,25,29H,4-5,12H2,1-3H3/t25-,33+/m0/s1

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Potential Energy
Epot(MMFF94)=122.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.626 g/mol  logS: -7.68664  SlogP: 5.65841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.389746  Sterimol/B1: 2.51114  Sterimol/B2: 3.1592  Sterimol/B3: 8.30265
  Sterimol/B4: 11.069  Sterimol/L: 16.0801 
 
 Surface and Volume Properties
  Accessible surface: 757.904  Positive charged surface: 473.853  Negative charged surface: 284.051  Volume: 465.875
  Hydrophobic surface: 676.203  Hydrophilic surface: 81.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.