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ENAMINE-ZINC05263551

 MMsINC code: MMs01604760
Type: Neutral
Formula: C16H19FN3O3S2+
SMILES:   S(CC(=O)N(C)C1CCS(=O)(=O)C1)c1[nH+]ccn1-c1cc(F)ccc1
InChI:   InChI=1/C16H18FN3O3S2/c1-19(14-5-8-25(22,23)11-14)15(21)10-24-16-18-6-7-20(16)13-4-2-3-12(17)9-13/h2-4,6-7,9,14H,5,8,10-11H2,1H3/p+1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=44.5959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -4.12906  SlogP: 1.1681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837916  Sterimol/B1: 2.34246  Sterimol/B2: 4.62478  Sterimol/B3: 5.41873
  Sterimol/B4: 6.81753  Sterimol/L: 15.1706 
 
 Surface and Volume Properties
  Accessible surface: 613.883  Positive charged surface: 377.561  Negative charged surface: 236.321  Volume: 334.75
  Hydrophobic surface: 401.14  Hydrophilic surface: 212.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs01604761
ENAMINE-ZINC05263551