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PUBCHEM-ZINC04259122

 MMsINC code: MMs03108079
Type: Neutral
Formula: C27H23N3O5S
SMILES:   S(=O)(=O)(NCC(=O)N\N=C\c1ccc(OC(=O)c2c3c(ccc2)cccc3)cc1)c1cc
c(cc1)C
InChI:   InChI=1/C27H23N3O5S/c1-19-9-15-23(16-10-19)36(33,34)29-18-26(31)30-28-17-20-11-13-22(14-12-20)35-27(32)25-8-4-6-21-5-2-3-7-24(21)25/h2-17,29H,18H2,1H3,(H,30,31)/b28-17+

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Potential Energy
Epot(MMFF94)=138.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.563 g/mol  logS: -7.86843  SlogP: 3.79602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287073  Sterimol/B1: 2.74806  Sterimol/B2: 2.79696  Sterimol/B3: 5.78504
  Sterimol/B4: 6.84498  Sterimol/L: 26.5026 
 
 Surface and Volume Properties
  Accessible surface: 828.91  Positive charged surface: 444.034  Negative charged surface: 374.783  Volume: 454.875
  Hydrophobic surface: 639.121  Hydrophilic surface: 189.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.