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ENAMINE-ZINC06143696

 MMsINC code: MMs01658805
Type: Neutral
Formula: C20H21N4O3S+
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)C(C#N)c1[nH+]c2c([nH]1)cccc
2
InChI:   InChI=1/C20H20N4O3S/c1-3-24(4-2)28(26,27)15-11-9-14(10-12-15)19(25)16(13-21)20-22-17-7-5-6-8-18(17)23-20/h5-12,16H,3-4H2,1-2H3,(H,22,23)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -4.5662  SlogP: 2.50258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448747  Sterimol/B1: 2.4144  Sterimol/B2: 4.00788  Sterimol/B3: 5.40966
  Sterimol/B4: 5.71776  Sterimol/L: 19.7861 
 
 Surface and Volume Properties
  Accessible surface: 647.605  Positive charged surface: 369.928  Negative charged surface: 277.677  Volume: 367
  Hydrophobic surface: 407.288  Hydrophilic surface: 240.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs01658806
ENAMINE-ZINC06143696