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ENAMINE-ZINC06788420

 MMsINC code: MMs01698176
Type: Neutral
Formula: C16H27N2O3S+
SMILES:   S(=O)(=O)(NCC([NH+]1CCOCC1)(C)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C16H26N2O3S/c1-13-5-6-15(11-14(13)2)22(19,20)17-12-16(3,4)18-7-9-21-10-8-18/h5-6,11,17H,7-10,12H2,1-4H3/p+1

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Potential Energy
Epot(MMFF94)=56.6967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.469 g/mol  logS: -2.9901  SlogP: 0.27544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14217  Sterimol/B1: 3.11474  Sterimol/B2: 4.40209  Sterimol/B3: 4.98002
  Sterimol/B4: 5.6015  Sterimol/L: 15.5719 
 
 Surface and Volume Properties
  Accessible surface: 558.271  Positive charged surface: 384.416  Negative charged surface: 173.855  Volume: 324.625
  Hydrophobic surface: 446.52  Hydrophilic surface: 111.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01698177
ENAMINE-ZINC06788420