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PUBCHEM-ZINC02141747

 MMsINC code: MMs02876232
Type: Neutral
Formula: C25H22N2O5S
SMILES:   S\1\C(=C/c2oc(cc2)-c2ccc(cc2C)C(O)=O)\C(=O)N(CCOC)/C/1=N\c1c
cccc1
InChI:   InChI=1/C25H22N2O5S/c1-16-14-17(24(29)30)8-10-20(16)21-11-9-19(32-21)15-22-23(28)27(12-13-31-2)25(33-22)26-18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3,(H,29,30)/b22-15-,26-25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.526 g/mol  logS: -7.63601  SlogP: 5.20362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10165  Sterimol/B1: 2.36569  Sterimol/B2: 6.4163  Sterimol/B3: 6.69594
  Sterimol/B4: 6.92138  Sterimol/L: 17.9474 
 
 Surface and Volume Properties
  Accessible surface: 731.937  Positive charged surface: 477.489  Negative charged surface: 254.448  Volume: 427.75
  Hydrophobic surface: 585.216  Hydrophilic surface: 146.721
 
 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


MMs02876233
PUBCHEM-ZINC02141747