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ENAMINE-ZINC05263528

 MMsINC code: MMs01604748
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-/m0/s1

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Potential Energy
Epot(MMFF94)=29.4814 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: 0.0816554  Sterimol/B1: 3.11013  Sterimol/B2: 3.46236  Sterimol/B3: 4.4092
  Sterimol/B4: 7.98674  Sterimol/L: 15.182 
 
 Surface and Volume Properties
  Accessible surface: 571.49  Positive charged surface: 339.23  Negative charged surface: 232.26  Volume: 312.625
  Hydrophobic surface: 355.427  Hydrophilic surface: 216.063
 
 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


MMs01604749
ENAMINE-ZINC05263528