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ENAMINE-ZINC03178786

 MMsINC code: MMs01296796
Type: Ionized
Formula: C14H23N2O2S+
SMILES:   S(=O)(=O)(NC(C[NH+]1CCCC1)(C)C)c1ccccc1
InChI:   InChI=1/C14H22N2O2S/c1-14(2,12-16-10-6-7-11-16)15-19(17,18)13-8-4-3-5-9-13/h3-5,8-9,15H,6-7,10-12H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=30.6572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.416 g/mol  logS: -2.30316  SlogP: 0.4222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277056  Sterimol/B1: 2.12473  Sterimol/B2: 3.81592  Sterimol/B3: 4.65959
  Sterimol/B4: 8.26758  Sterimol/L: 11.1394 
 
 Surface and Volume Properties
  Accessible surface: 483.691  Positive charged surface: 321.727  Negative charged surface: 161.964  Volume: 282.75
  Hydrophobic surface: 372.773  Hydrophilic surface: 110.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01296795
ENAMINE-ZINC03178786