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ENAMINE-ZINC03366390

 MMsINC code: MMs01398868
Type: Neutral
Formula: C24H25N4O3S+
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)N1CCN(CC1)c1[nH+]cccc
1
InChI:   InChI=1/C24H24N4O3S/c29-24(27-16-14-26(15-17-27)23-10-3-4-12-25-23)20-7-5-8-21(18-20)32(30,31)28-13-11-19-6-1-2-9-22(19)28/h1-10,12,18H,11,13-17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.555 g/mol  logS: -4.24563  SlogP: 2.21447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133364  Sterimol/B1: 2.31412  Sterimol/B2: 3.81827  Sterimol/B3: 4.82575
  Sterimol/B4: 8.74778  Sterimol/L: 16.8883 
 
 Surface and Volume Properties
  Accessible surface: 664.773  Positive charged surface: 432.009  Negative charged surface: 232.764  Volume: 419.5
  Hydrophobic surface: 522.982  Hydrophilic surface: 141.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01398869
ENAMINE-ZINC03366390