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PUBCHEM-ZINC06406914

 MMsINC code: MMs03710680
Type: Neutral
Formula: C23H25NO4S
SMILES:   s1cc(c2c1cccc2)C(N1CCCCC1C(O)=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C23H25NO4S/c1-27-19-11-10-15(13-20(19)28-2)22(24-12-6-5-8-18(24)23(25)26)17-14-29-21-9-4-3-7-16(17)21/h3-4,7,9-11,13-14,18,22H,5-6,8,12H2,1-2H3,(H,25,26)/t18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.522 g/mol  logS: -5.37541  SlogP: 5.0425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329334  Sterimol/B1: 3.50183  Sterimol/B2: 5.99732  Sterimol/B3: 7.223
  Sterimol/B4: 7.74798  Sterimol/L: 14.1357 
 
 Surface and Volume Properties
  Accessible surface: 640.288  Positive charged surface: 446.155  Negative charged surface: 192.646  Volume: 385.75
  Hydrophobic surface: 564.197  Hydrophilic surface: 76.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03710681
PUBCHEM-ZINC06406914