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ENAMINE-ZINC05829971

 MMsINC code: MMs01641869
Type: Neutral
Formula: C18H22N4O4S
SMILES:   S(=O)(=O)(N)c1cc(NC(=O)CN2CCN(CC2)c2ccccc2O)ccc1
InChI:   InChI=1/C18H22N4O4S/c19-27(25,26)15-5-3-4-14(12-15)20-18(24)13-21-8-10-22(11-9-21)16-6-1-2-7-17(16)23/h1-7,12,23H,8-11,13H2,(H,20,24)(H2,19,25,26)

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Potential Energy
Epot(MMFF94)=148.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.464 g/mol  logS: -3.22011  SlogP: 0.8003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055884  Sterimol/B1: 2.54942  Sterimol/B2: 3.44389  Sterimol/B3: 3.94987
  Sterimol/B4: 6.87648  Sterimol/L: 17.7709 
 
 Surface and Volume Properties
  Accessible surface: 646.886  Positive charged surface: 419.423  Negative charged surface: 227.463  Volume: 347.375
  Hydrophobic surface: 423.595  Hydrophilic surface: 223.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules


MMs01641870
ENAMINE-ZINC05829971