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ENAMINE-ZINC02287321

 MMsINC code: MMs01249349
Type: Neutral
Formula: C23H26N5O3S+
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(CCC[NH+]2CCOCC2)c1N)cccc3)c1ccccc1
InChI:   InChI=1/C23H25N5O3S/c24-22-21(32(29,30)17-7-2-1-3-8-17)20-23(26-19-10-5-4-9-18(19)25-20)28(22)12-6-11-27-13-15-31-16-14-27/h1-5,7-10H,6,11-16,24H2/p+1

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Potential Energy
Epot(MMFF94)=112.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.559 g/mol  logS: -4.90985  SlogP: 1.5711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622938  Sterimol/B1: 3.20015  Sterimol/B2: 3.5587  Sterimol/B3: 5.25462
  Sterimol/B4: 9.40773  Sterimol/L: 19.0152 
 
 Surface and Volume Properties
  Accessible surface: 714.682  Positive charged surface: 479.254  Negative charged surface: 235.428  Volume: 419.375
  Hydrophobic surface: 558.506  Hydrophilic surface: 156.176
 
 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


MMs01249350
ENAMINE-ZINC02287321