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ENAMINE-ZINC06167927

 MMsINC code: MMs01659191
Type: Neutral
Formula: C13H16N3O3S+
SMILES:   S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)c1[nH+]ccn1C
InChI:   InChI=1/C13H15N3O3S/c1-15(2)20(18,19)11-6-4-5-10(9-11)12(17)13-14-7-8-16(13)3/h4-9H,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=51.4948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.355 g/mol  logS: -1.67691  SlogP: 0.6797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748588  Sterimol/B1: 2.2068  Sterimol/B2: 2.49679  Sterimol/B3: 4.97025
  Sterimol/B4: 6.64951  Sterimol/L: 14.584 
 
 Surface and Volume Properties
  Accessible surface: 500.872  Positive charged surface: 378.248  Negative charged surface: 122.624  Volume: 268.5
  Hydrophobic surface: 316.356  Hydrophilic surface: 184.516
 
 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


MMs01659192
ENAMINE-ZINC06167927