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OTAVA-ZINC01926271

 MMsINC code: MMs02568229
Type: Neutral
Formula: C22H21NO7S
SMILES:   S(=O)(=O)(N(C(=O)CCC)c1cc2c(oc(C)c2C(=O)C)cc1)c1ccc(cc1)C(O)
=O
InChI:   InChI=1/C22H21NO7S/c1-4-5-20(25)23(31(28,29)17-9-6-15(7-10-17)22(26)27)16-8-11-19-18(12-16)21(13(2)24)14(3)30-19/h6-12H,4-5H2,1-3H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.476 g/mol  logS: -6.29267  SlogP: 4.16402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113624  Sterimol/B1: 2.32148  Sterimol/B2: 4.58658  Sterimol/B3: 4.84002
  Sterimol/B4: 10.6773  Sterimol/L: 17.1193 
 
 Surface and Volume Properties
  Accessible surface: 684.347  Positive charged surface: 369.011  Negative charged surface: 310.206  Volume: 389.625
  Hydrophobic surface: 452.223  Hydrophilic surface: 232.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02568230
OTAVA-ZINC01926271