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PUBCHEM-ZINC03725637

 MMsINC code: MMs03057950
Type: Neutral
Formula: C18H24N2O2S
SMILES:   s1cccc1C(N1CCNCC1)c1cc(OCC)c(OC)cc1
InChI:   InChI=1/C18H24N2O2S/c1-3-22-16-13-14(6-7-15(16)21-2)18(17-5-4-12-23-17)20-10-8-19-9-11-20/h4-7,12-13,18-19H,3,8-11H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.468 g/mol  logS: -3.17465  SlogP: 3.2455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280042  Sterimol/B1: 2.21317  Sterimol/B2: 4.77012  Sterimol/B3: 6.72863
  Sterimol/B4: 7.29563  Sterimol/L: 14.1753 
 
 Surface and Volume Properties
  Accessible surface: 596.412  Positive charged surface: 446.656  Negative charged surface: 149.756  Volume: 329.375
  Hydrophobic surface: 526.674  Hydrophilic surface: 69.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03057951
PUBCHEM-ZINC03725637