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PUBCHEM-ZINC02945231

 MMsINC code: MMs02964278
Type: Neutral
Formula: C25H28N2O5S
SMILES:   S=C1NC(=O)C(=Cc2cc(OCC)c(OCCOc3ccc(cc3)C(C)(C)C)cc2)C(=O)N1
InChI:   InChI=1/C25H28N2O5S/c1-5-30-21-15-16(14-19-22(28)26-24(33)27-23(19)29)6-11-20(21)32-13-12-31-18-9-7-17(8-10-18)25(2,3)4/h6-11,14-15H,5,12-13H2,1-4H3,(H2,26,27,28,29,33)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.574 g/mol  logS: -8.35665  SlogP: 3.7549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312213  Sterimol/B1: 2.45221  Sterimol/B2: 2.66221  Sterimol/B3: 4.61989
  Sterimol/B4: 10.2027  Sterimol/L: 23.2512 
 
 Surface and Volume Properties
  Accessible surface: 802.439  Positive charged surface: 497.714  Negative charged surface: 304.725  Volume: 442.125
  Hydrophobic surface: 511.482  Hydrophilic surface: 290.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.