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ENAMINE-ZINC03214820

 MMsINC code: MMs01309142
Type: Neutral
Formula: C23H25N6O3S+
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)-c1oc(cc1)C1n2c3c([nH+]c2N=C(N1)
N)cccc3
InChI:   InChI=1/C23H24N6O3S/c1-3-28(4-2)33(30,31)16-11-9-15(10-12-16)19-13-14-20(32-19)21-26-22(24)27-23-25-17-7-5-6-8-18(17)29(21)23/h5-14,21H,3-4H2,1-2H3,(H3,24,25,26,27)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-60.8817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.558 g/mol  logS: -7.03221  SlogP: 2.9377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129138  Sterimol/B1: 4.27163  Sterimol/B2: 5.07412  Sterimol/B3: 5.25151
  Sterimol/B4: 7.19815  Sterimol/L: 17.7386 
 
 Surface and Volume Properties
  Accessible surface: 729.78  Positive charged surface: 459.05  Negative charged surface: 270.73  Volume: 426.875
  Hydrophobic surface: 473.826  Hydrophilic surface: 255.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs01309143
ENAMINE-ZINC03214820