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ENAMINE-ZINC05263601

 MMsINC code: MMs01604791
Type: Neutral
Formula: C17H21FN3O3S2+
SMILES:   S(CC(=O)N(CC)C1CCS(=O)(=O)C1)c1[nH+]ccn1-c1cc(F)ccc1
InChI:   InChI=1/C17H20FN3O3S2/c1-2-20(15-6-9-26(23,24)12-15)16(22)11-25-17-19-7-8-21(17)14-5-3-4-13(18)10-14/h3-5,7-8,10,15H,2,6,9,11-12H2,1H3/p+1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=43.8607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -4.45627  SlogP: 1.5582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629776  Sterimol/B1: 2.84415  Sterimol/B2: 3.59566  Sterimol/B3: 3.9198
  Sterimol/B4: 8.43763  Sterimol/L: 16.0845 
 
 Surface and Volume Properties
  Accessible surface: 615.634  Positive charged surface: 372.789  Negative charged surface: 242.845  Volume: 351.125
  Hydrophobic surface: 406.645  Hydrophilic surface: 208.989
 
 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


MMs01604792
ENAMINE-ZINC05263601