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PUBCHEM-ZINC03760159

 MMsINC code: MMs03073102
Type: Neutral
Formula: C23H25NO3S
SMILES:   s1cc(c2c1cccc2)C(N1CC(CCC1)C(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C23H25NO3S/c1-2-27-18-11-9-16(10-12-18)22(24-13-5-6-17(14-24)23(25)26)20-15-28-21-8-4-3-7-19(20)21/h3-4,7-12,15,17,22H,2,5-6,13-14H2,1H3,(H,25,26)/t17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.523 g/mol  logS: -5.20695  SlogP: 5.2815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123465  Sterimol/B1: 4.32157  Sterimol/B2: 4.3229  Sterimol/B3: 4.39692
  Sterimol/B4: 9.46722  Sterimol/L: 16.979 
 
 Surface and Volume Properties
  Accessible surface: 658.265  Positive charged surface: 405.699  Negative charged surface: 248.828  Volume: 382.25
  Hydrophobic surface: 537.059  Hydrophilic surface: 121.206
 
 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.