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ENAMINE-ZINC03217575

 MMsINC code: MMs01311173
Type: Neutral
Formula: C20H28N2O2S
SMILES:   s1cccc1COCC(O)CN1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C20H28N2O2S/c1-16-5-3-7-20(17(16)2)22-10-8-21(9-11-22)13-18(23)14-24-15-19-6-4-12-25-19/h3-7,12,18,23H,8-11,13-15H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=158.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.522 g/mol  logS: -3.50808  SlogP: 3.33104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515372  Sterimol/B1: 3.32891  Sterimol/B2: 4.05779  Sterimol/B3: 4.56464
  Sterimol/B4: 4.6906  Sterimol/L: 20.7444 
 
 Surface and Volume Properties
  Accessible surface: 673.317  Positive charged surface: 442.915  Negative charged surface: 230.402  Volume: 366.75
  Hydrophobic surface: 607.833  Hydrophilic surface: 65.484
 
 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


MMs01311174
ENAMINE-ZINC03217575