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PUBCHEM-ZINC06512910

 MMsINC code: MMs03777348
Type: Neutral
Formula: C22H23N3O5S
SMILES:   S1\C(=N/c2ccc(OCC)cc2)\N(CC)C(=O)CC1C(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C22H23N3O5S/c1-3-25-19(26)13-18(20(27)23-16-7-5-6-14(12-16)21(28)29)31-22(25)24-15-8-10-17(11-9-15)30-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,23,27)(H,28,29)/b24-22-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.508 g/mol  logS: -5.71229  SlogP: 3.7637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135631  Sterimol/B1: 2.81071  Sterimol/B2: 3.12822  Sterimol/B3: 6.04063
  Sterimol/B4: 12.5989  Sterimol/L: 15.1872 
 
 Surface and Volume Properties
  Accessible surface: 736.287  Positive charged surface: 457.085  Negative charged surface: 279.202  Volume: 402.875
  Hydrophobic surface: 499.485  Hydrophilic surface: 236.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs03777349
PUBCHEM-ZINC06512910