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ENAMINE-ZINC03354255

 MMsINC code: MMs01391582
Type: Neutral
Formula: C20H25N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)N1CCOCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H25N3O4S/c24-20(22-11-13-27-14-12-22)16-21-7-9-23(10-8-21)28(25,26)19-6-5-17-3-1-2-4-18(17)15-19/h1-6,15H,7-14,16H2

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Potential Energy
Epot(MMFF94)=115.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.503 g/mol  logS: -3.58111  SlogP: 1.0049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516704  Sterimol/B1: 2.66011  Sterimol/B2: 3.1739  Sterimol/B3: 5.56819
  Sterimol/B4: 6.57754  Sterimol/L: 19.4154 
 
 Surface and Volume Properties
  Accessible surface: 656.348  Positive charged surface: 448.614  Negative charged surface: 196.663  Volume: 370.25
  Hydrophobic surface: 564.966  Hydrophilic surface: 91.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01391583
ENAMINE-ZINC03354255