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ENAMINE-ZINC03331518

 MMsINC code: MMs01377042
Type: Neutral
Formula: C21H23N6O3S+
SMILES:   S1C(CC(=O)Nc2cc(ccc2)C(=O)N2CCN(CC2)c2[nH+]cccc2)C(=O)N=C1N
InChI:   InChI=1/C21H22N6O3S/c22-21-25-19(29)16(31-21)13-18(28)24-15-5-3-4-14(12-15)20(30)27-10-8-26(9-11-27)17-6-1-2-7-23-17/h1-7,12,16H,8-11,13H2,(H,24,28)(H2,22,25,29)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.52 g/mol  logS: -4.36567  SlogP: 0.7484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474056  Sterimol/B1: 2.49607  Sterimol/B2: 2.97637  Sterimol/B3: 4.5664
  Sterimol/B4: 9.1098  Sterimol/L: 21.5346 
 
 Surface and Volume Properties
  Accessible surface: 723.947  Positive charged surface: 470.647  Negative charged surface: 253.3  Volume: 398.625
  Hydrophobic surface: 414.994  Hydrophilic surface: 308.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01377043
ENAMINE-ZINC03331518