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CHEMDIV-ZINC06941786

 MMsINC code: MMs01066354
Type: Neutral
Formula: C19H36N4O4S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)N1CC(CCC1)C(=O)NCCN1CCOCC1
InChI:   InChI=1/C19H36N4O4S/c1-16-12-17(2)14-23(13-16)28(25,26)22-6-3-4-18(15-22)19(24)20-5-7-21-8-10-27-11-9-21/h16-18H,3-15H2,1-2H3,(H,20,24)/t16-,17+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=27.3533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.587 g/mol  logS: -1.07594  SlogP: 0.3695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508827  Sterimol/B1: 2.41826  Sterimol/B2: 4.9392  Sterimol/B3: 5.88656
  Sterimol/B4: 6.42104  Sterimol/L: 20.4577 
 
 Surface and Volume Properties
  Accessible surface: 701.337  Positive charged surface: 554.422  Negative charged surface: 146.915  Volume: 400.375
  Hydrophobic surface: 551.936  Hydrophilic surface: 149.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01066355
CHEMDIV-ZINC06941786