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PUBCHEM-ZINC03717913

 MMsINC code: MMs03055900
Type: Neutral
Formula: C19H26N2OS
SMILES:   s1cc(cc1C(N1CCCNCC1)c1cc(OCC)ccc1)C
InChI:   InChI=1/C19H26N2OS/c1-3-22-17-7-4-6-16(13-17)19(18-12-15(2)14-23-18)21-10-5-8-20-9-11-21/h4,6-7,12-14,19-20H,3,5,8-11H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.496 g/mol  logS: -3.48651  SlogP: 3.93542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127192  Sterimol/B1: 2.3931  Sterimol/B2: 5.44802  Sterimol/B3: 5.95032
  Sterimol/B4: 7.20428  Sterimol/L: 15.475 
 
 Surface and Volume Properties
  Accessible surface: 600.281  Positive charged surface: 427.816  Negative charged surface: 172.465  Volume: 338
  Hydrophobic surface: 545.996  Hydrophilic surface: 54.285
 
 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


MMs03055901
PUBCHEM-ZINC03717913