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ASINEX-ZINC04476015

 MMsINC code: MMs00339700
Type: Neutral
Formula: C21H19NO3S
SMILES:   S1CC(NC1c1cc(OCc2c3c(ccc2)cccc3)ccc1)C(O)=O
InChI:   InChI=1/C21H19NO3S/c23-21(24)19-13-26-20(22-19)15-7-4-9-17(11-15)25-12-16-8-3-6-14-5-1-2-10-18(14)16/h1-11,19-20,22H,12-13H2,(H,23,24)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.453 g/mol  logS: -5.83883  SlogP: 4.5689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155308  Sterimol/B1: 2.93659  Sterimol/B2: 3.56891  Sterimol/B3: 3.84737
  Sterimol/B4: 6.41912  Sterimol/L: 20.3403 
 
 Surface and Volume Properties
  Accessible surface: 631.443  Positive charged surface: 342.577  Negative charged surface: 277.794  Volume: 342
  Hydrophobic surface: 478.157  Hydrophilic surface: 153.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00339701
ASINEX-ZINC04476015