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ENAMINE-ZINC06610583

 MMsINC code: MMs01686439
Type: Neutral
Formula: C21H27N4O3S+
SMILES:   S(=O)(=O)(N(CC(=O)NC(C(C)C)c1[nH+]c2c([nH]1)cccc2)c1ccccc1C)
C
InChI:   InChI=1/C21H26N4O3S/c1-14(2)20(21-22-16-10-6-7-11-17(16)23-21)24-19(26)13-25(29(4,27)28)18-12-8-5-9-15(18)3/h5-12,14,20H,13H2,1-4H3,(H,22,23)(H,24,26)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -4.35726  SlogP: 2.66542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146394  Sterimol/B1: 2.70022  Sterimol/B2: 2.79838  Sterimol/B3: 6.71279
  Sterimol/B4: 7.32165  Sterimol/L: 17.1457 
 
 Surface and Volume Properties
  Accessible surface: 685.185  Positive charged surface: 418.449  Negative charged surface: 266.737  Volume: 399
  Hydrophobic surface: 526.904  Hydrophilic surface: 158.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs01686440
ENAMINE-ZINC06610583