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ENAMINE-ZINC06167943

 MMsINC code: MMs01659215
Type: Neutral
Formula: C21H30N3O3S+
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(ccc1)C(=O)c1[nH+]ccn1CCCC
InChI:   InChI=1/C21H29N3O3S/c1-4-5-10-23-11-9-22-21(23)20(25)18-7-6-8-19(13-18)28(26,27)24-14-16(2)12-17(3)15-24/h6-9,11,13,16-17H,4-5,10,12,14-15H2,1-3H3/p+1/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=54.6866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.555 g/mol  logS: -3.8788  SlogP: 3.2663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113039  Sterimol/B1: 2.53675  Sterimol/B2: 3.04895  Sterimol/B3: 6.05304
  Sterimol/B4: 9.19858  Sterimol/L: 16.0432 
 
 Surface and Volume Properties
  Accessible surface: 689.858  Positive charged surface: 499.427  Negative charged surface: 190.431  Volume: 398.625
  Hydrophobic surface: 477.64  Hydrophilic surface: 212.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs01659216
ENAMINE-ZINC06167943