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PUBCHEM-ZINC03717937

 MMsINC code: MMs03055904
Type: Neutral
Formula: C22H26N2OS
SMILES:   s1cc(c2c1cccc2)C(N1CCCNCC1)c1cc(OCC)ccc1
InChI:   InChI=1/C22H26N2OS/c1-2-25-18-8-5-7-17(15-18)22(24-13-6-11-23-12-14-24)20-16-26-21-10-4-3-9-19(20)21/h3-5,7-10,15-16,22-23H,2,6,11-14H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.529 g/mol  logS: -5.0198  SlogP: 4.7802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124393  Sterimol/B1: 2.61612  Sterimol/B2: 3.24331  Sterimol/B3: 5.06187
  Sterimol/B4: 9.51237  Sterimol/L: 15.2243 
 
 Surface and Volume Properties
  Accessible surface: 612.502  Positive charged surface: 408.827  Negative charged surface: 199.717  Volume: 366
  Hydrophobic surface: 560.729  Hydrophilic surface: 51.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03055905
PUBCHEM-ZINC03717937