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PUBCHEM-ZINC03685780

 MMsINC code: MMs03041240
Type: Neutral
Formula: C22H26N2O2S
SMILES:   s1cc(c2c1cccc2)C(N1CCCNCC1)c1cc(OC)ccc1OC
InChI:   InChI=1/C22H26N2O2S/c1-25-16-8-9-20(26-2)18(14-16)22(24-12-5-10-23-11-13-24)19-15-27-21-7-4-3-6-17(19)21/h3-4,6-9,14-15,22-23H,5,10-13H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -4.74297  SlogP: 4.3987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.500739  Sterimol/B1: 2.41884  Sterimol/B2: 3.77024  Sterimol/B3: 8.16743
  Sterimol/B4: 8.3514  Sterimol/L: 12.074 
 
 Surface and Volume Properties
  Accessible surface: 605.68  Positive charged surface: 444.854  Negative charged surface: 159.68  Volume: 371.75
  Hydrophobic surface: 575.495  Hydrophilic surface: 30.185
 
 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


MMs03041241
PUBCHEM-ZINC03685780