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PUBCHEM-ZINC02141746

 MMsINC code: MMs02876231
Type: Ionized
Formula: C25H21N2O5S-
SMILES:   S\1\C(=C\c2oc(cc2)-c2ccc(cc2C)C(=O)[O-])\C(=O)N(CCOC)/C/1=N\
c1ccccc1
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)/p-1/b22-15+,26-25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.518 g/mol  logS: -7.89646  SlogP: 3.86892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767015  Sterimol/B1: 4.48012  Sterimol/B2: 4.85749  Sterimol/B3: 5.21936
  Sterimol/B4: 7.00895  Sterimol/L: 20.5802 
 
 Surface and Volume Properties
  Accessible surface: 726.619  Positive charged surface: 424.502  Negative charged surface: 302.117  Volume: 430.25
  Hydrophobic surface: 581.322  Hydrophilic surface: 145.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02876230
PUBCHEM-ZINC02141746