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ENAMINE-ZINC05263524

 MMsINC code: MMs01604746
Type: Neutral
Formula: C15H17FN3O3S2+
SMILES:   S(CC(=O)NC1CCS(=O)(=O)C1)c1[nH+]ccn1-c1cc(F)ccc1
InChI:   InChI=1/C15H16FN3O3S2/c16-11-2-1-3-13(8-11)19-6-5-17-15(19)23-9-14(20)18-12-4-7-24(21,22)10-12/h1-3,5-6,8,12H,4,7,9-10H2,(H,18,20)/p+1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=32.5021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -4.23505  SlogP: 0.8259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067996  Sterimol/B1: 2.43361  Sterimol/B2: 3.52524  Sterimol/B3: 4.99079
  Sterimol/B4: 7.7666  Sterimol/L: 15.6187 
 
 Surface and Volume Properties
  Accessible surface: 589.896  Positive charged surface: 355.709  Negative charged surface: 234.187  Volume: 313.75
  Hydrophobic surface: 366.2  Hydrophilic surface: 223.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01604747
ENAMINE-ZINC05263524