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PUBCHEM-ZINC06458142

 MMsINC code: MMs03744503
Type: Neutral
Formula: C28H25N3O4S
SMILES:   S(CC(=O)NCc1ccccc1)C=1N=C(C(C(OCC)=O)C(C=1C#N)c1occc1)c1cccc
c1
InChI:   InChI=1/C28H25N3O4S/c1-2-34-28(33)25-24(22-14-9-15-35-22)21(16-29)27(31-26(25)20-12-7-4-8-13-20)36-18-23(32)30-17-19-10-5-3-6-11-19/h3-15,24-25H,2,17-18H2,1H3,(H,30,32)/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.591 g/mol  logS: -7.8274  SlogP: 5.09658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199653  Sterimol/B1: 2.13893  Sterimol/B2: 3.52941  Sterimol/B3: 8.06861
  Sterimol/B4: 10.599  Sterimol/L: 17.8112 
 
 Surface and Volume Properties
  Accessible surface: 832.923  Positive charged surface: 462.77  Negative charged surface: 370.153  Volume: 473
  Hydrophobic surface: 643.283  Hydrophilic surface: 189.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03744504
PUBCHEM-ZINC06458142