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PUBCHEM-ZINC06136507

 MMsINC code: MMs03556947
Type: Neutral
Formula: C27H28N4O5S
SMILES:   S=C(Nc1ccc(OC)cc1OC)N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)Cc1cccnc1
InChI:   InChI=1/C27H28N4O5S/c1-33-20-7-8-21(23(12-20)34-2)30-27(37)31(15-17-6-5-9-28-14-17)16-19-10-18-11-24(35-3)25(36-4)13-22(18)29-26(19)32/h5-14H,15-16H2,1-4H3,(H,29,32)(H,30,37)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.61 g/mol  logS: -6.1213  SlogP: 4.6171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102457  Sterimol/B1: 3.02227  Sterimol/B2: 3.46681  Sterimol/B3: 7.20774
  Sterimol/B4: 10.8477  Sterimol/L: 19.8295 
 
 Surface and Volume Properties
  Accessible surface: 816.393  Positive charged surface: 621.144  Negative charged surface: 195.249  Volume: 482.875
  Hydrophobic surface: 668.234  Hydrophilic surface: 148.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.