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ENAMINE-ZINC03403537

 MMsINC code: MMs01421311
Type: Neutral
Formula: C22H25N4O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C(C(=O)Nc1ccc(cc1)C#N)C)\C=C\c1ccccc
1
InChI:   InChI=1/C22H24N4O3S/c1-18(22(27)24-21-9-7-20(17-23)8-10-21)25-12-14-26(15-13-25)30(28,29)16-11-19-5-3-2-4-6-19/h2-11,16,18H,12-15H2,1H3,(H,24,27)/p+1/b16-11+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.533 g/mol  logS: -4.21196  SlogP: 1.08648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858714  Sterimol/B1: 3.1553  Sterimol/B2: 4.70262  Sterimol/B3: 5.59442
  Sterimol/B4: 6.52929  Sterimol/L: 19.1536 
 
 Surface and Volume Properties
  Accessible surface: 690.995  Positive charged surface: 398.266  Negative charged surface: 292.729  Volume: 406.875
  Hydrophobic surface: 489.443  Hydrophilic surface: 201.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: 1
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Ions/Tautomers related molecules


MMs01421312
ENAMINE-ZINC03403537