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ENAMINE-ZINC03546890

 MMsINC code: MMs01501228
Type: Neutral
Formula: C17H21N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)CN1C(=O)CCC1=O)\C=C\c1ccccc1
InChI:   InChI=1/C17H21N3O4S/c21-16-6-7-17(22)20(16)14-18-9-11-19(12-10-18)25(23,24)13-8-15-4-2-1-3-5-15/h1-5,8,13H,6-7,9-12,14H2/b13-8+

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Potential Energy
Epot(MMFF94)=35.7623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.438 g/mol  logS: -1.63385  SlogP: 0.7112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111168  Sterimol/B1: 2.38738  Sterimol/B2: 3.3573  Sterimol/B3: 4.99223
  Sterimol/B4: 7.74166  Sterimol/L: 16.6842 
 
 Surface and Volume Properties
  Accessible surface: 603.673  Positive charged surface: 362.984  Negative charged surface: 240.689  Volume: 327.375
  Hydrophobic surface: 462.941  Hydrophilic surface: 140.732
 
 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: no related molecules available.