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PUBCHEM-ZINC06452130

 MMsINC code: MMs03740939
Type: Neutral
Formula: C20H37N3OS
SMILES:   S=C(N(CC1OCCC1)C1CCN(CC1)C)NC1CCCCCCC1
InChI:   InChI=1/C20H37N3OS/c1-22-13-11-18(12-14-22)23(16-19-10-7-15-24-19)20(25)21-17-8-5-3-2-4-6-9-17/h17-19H,2-16H2,1H3,(H,21,25)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=122.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.602 g/mol  logS: -4.59879  SlogP: 3.549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114648  Sterimol/B1: 2.49562  Sterimol/B2: 3.90058  Sterimol/B3: 3.95429
  Sterimol/B4: 9.04252  Sterimol/L: 15.9776 
 
 Surface and Volume Properties
  Accessible surface: 625.381  Positive charged surface: 513.824  Negative charged surface: 111.557  Volume: 383
  Hydrophobic surface: 581.162  Hydrophilic surface: 44.219
 
 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


MMs03740940
PUBCHEM-ZINC06452130