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ENAMINE-ZINC02641761

 MMsINC code: MMs01269485
Type: Neutral
Formula: C21H23F2N4O3S2+
SMILES:   s1c2CCCCc2c2c1nc(nc2NS(=O)(=O)c1cc(F)ccc1F)C[NH+]1CCOCC1
InChI:   InChI=1/C21H22F2N4O3S2/c22-13-5-6-15(23)17(11-13)32(28,29)26-20-19-14-3-1-2-4-16(14)31-21(19)25-18(24-20)12-27-7-9-30-10-8-27/h5-6,11H,1-4,7-10,12H2,(H,24,25,26)/p+1

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Potential Energy
Epot(MMFF94)=29.4685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.568 g/mol  logS: -6.1749  SlogP: 2.33054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139322  Sterimol/B1: 2.64717  Sterimol/B2: 2.66777  Sterimol/B3: 6.43355
  Sterimol/B4: 9.1042  Sterimol/L: 16.5004 
 
 Surface and Volume Properties
  Accessible surface: 646.294  Positive charged surface: 420.822  Negative charged surface: 220.339  Volume: 407.125
  Hydrophobic surface: 530.854  Hydrophilic surface: 115.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: 0
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Ions/Tautomers related molecules


MMs01269486
ENAMINE-ZINC02641761