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PUBCHEM-ZINC02875856

 MMsINC code: MMs02950454
Type: Neutral
Formula: C27H26N4O5S
SMILES:   S(CC(=O)NCc1ccc(cc1)C(OCC)=O)c1nc(NC(=O)c2ccccc2)c2c(oc(C)c2
C)n1
InChI:   InChI=1/C27H26N4O5S/c1-4-35-26(34)20-12-10-18(11-13-20)14-28-21(32)15-37-27-30-23(22-16(2)17(3)36-25(22)31-27)29-24(33)19-8-6-5-7-9-19/h5-13H,4,14-15H2,1-3H3,(H,28,32)(H,29,30,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.594 g/mol  logS: -9.52523  SlogP: 4.94354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174681  Sterimol/B1: 2.06639  Sterimol/B2: 5.61821  Sterimol/B3: 5.80006
  Sterimol/B4: 7.14646  Sterimol/L: 26.8644 
 
 Surface and Volume Properties
  Accessible surface: 881.315  Positive charged surface: 517.895  Negative charged surface: 357.451  Volume: 478.375
  Hydrophobic surface: 637.905  Hydrophilic surface: 243.41
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.