MMsINC Database Search


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MMsINC code: MMs01827528

Type: Neutral
Formula: C₂₁H₂₂N₅O₂S+

SMILES:

S(=O)(=O)(Nc1nc2c(nc1-[n+]1ccn(c1)C(C)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C21H22N5O2S/c1-15(2)25-12-13-26(14-25)21-20(22-18-6-4-5-7-19(18)23-21)24-29(27,28)17-10-8-16(3)9-11-17/h4-15H,1-3H3,(H,22,24)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.83 kcal/mol

Physical Properties
Molecular Weight: 408.506 g/mol	logS: -4.28849	SlogP: 3.49362	Reactive groups: 0

Topological Properties
Globularity: 0.109085	Sterimol/B1: 2.22037	Sterimol/B2: 3.09677	Sterimol/B3: 6.85659
Sterimol/B4: 9.91264	Sterimol/L: 16.5756

Surface and Volume Properties
Accessible surface: 661.341	Positive charged surface: 409.613	Negative charged surface: 251.728	Volume: 380.25
Hydrophobic surface: 481.159	Hydrophilic surface: 180.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.