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ENAMINE-ZINC06167934

 MMsINC code: MMs01659198
Type: Neutral
Formula: C18H24N3O3S+
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)c1[nH+]ccn1CCCC
InChI:   InChI=1/C18H23N3O3S/c1-2-3-11-20-14-10-19-18(20)17(22)15-6-8-16(9-7-15)25(23,24)21-12-4-5-13-21/h6-10,14H,2-5,11-13H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=52.5108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.474 g/mol  logS: -3.27349  SlogP: 2.3842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068533  Sterimol/B1: 3.21399  Sterimol/B2: 3.303  Sterimol/B3: 4.62422
  Sterimol/B4: 7.34052  Sterimol/L: 17.4101 
 
 Surface and Volume Properties
  Accessible surface: 623.872  Positive charged surface: 450.869  Negative charged surface: 173.003  Volume: 345.625
  Hydrophobic surface: 439.088  Hydrophilic surface: 184.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01659199
ENAMINE-ZINC06167934