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PUBCHEM-ZINC00688130

 MMsINC code: MMs02727844
Type: Neutral
Formula: C28H20N2O4S
SMILES:   s1c2nc3c(-c4c(cccc4)C3=O)c(c2c(-n2cccc2)c1C(OCC)=O)-c1ccc(OC
)cc1
InChI:   InChI=1/C28H20N2O4S/c1-3-34-28(32)26-24(30-14-6-7-15-30)22-20(16-10-12-17(33-2)13-11-16)21-18-8-4-5-9-19(18)25(31)23(21)29-27(22)35-26/h4-15H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.544 g/mol  logS: -8.89799  SlogP: 6.1507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481004  Sterimol/B1: 2.95486  Sterimol/B2: 4.06486  Sterimol/B3: 5.8679
  Sterimol/B4: 8.73281  Sterimol/L: 18.6416 
 
 Surface and Volume Properties
  Accessible surface: 692.592  Positive charged surface: 418.155  Negative charged surface: 261.004  Volume: 433.625
  Hydrophobic surface: 545.291  Hydrophilic surface: 147.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.