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PUBCHEM-ZINC05980442

 MMsINC code: MMs03475737
Type: Neutral
Formula: C23H25NO3S
SMILES:   s1cc(c2c1cccc2)C(N1CCCCC1C(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C23H25NO3S/c1-2-27-17-12-10-16(11-13-17)22(24-14-6-5-8-20(24)23(25)26)19-15-28-21-9-4-3-7-18(19)21/h3-4,7,9-13,15,20,22H,2,5-6,8,14H2,1H3,(H,25,26)/t20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.523 g/mol  logS: -5.65224  SlogP: 5.424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155813  Sterimol/B1: 3.74807  Sterimol/B2: 5.01119  Sterimol/B3: 5.24169
  Sterimol/B4: 6.52952  Sterimol/L: 16.8002 
 
 Surface and Volume Properties
  Accessible surface: 634.671  Positive charged surface: 393.62  Negative charged surface: 238.793  Volume: 380
  Hydrophobic surface: 538.768  Hydrophilic surface: 95.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.