MMsINC Database Search


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MMsINC code: MMs03242883

Type: Neutral
Formula: C₂₂H₂₃N₄OS+

SMILES:

s1c2[n+](ccc(n2)-c2ccc(N(C)C)cc2)c(O)c1-c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H22N4OS/c1-24(2)17-9-5-15(6-10-17)19-13-14-26-21(27)20(28-22(26)23-19)16-7-11-18(12-8-16)25(3)4/h5-14H,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.984 kcal/mol

Physical Properties
Molecular Weight: 391.519 g/mol	logS: -6.2827	SlogP: 4.0534	Reactive groups: 0

Topological Properties
Globularity: 0.00369051	Sterimol/B1: 2.10911	Sterimol/B2: 2.3576	Sterimol/B3: 2.58248
Sterimol/B4: 6.57001	Sterimol/L: 22.3857

Surface and Volume Properties
Accessible surface: 672.12	Positive charged surface: 474.69	Negative charged surface: 192.12	Volume: 380.25
Hydrophobic surface: 590.195	Hydrophilic surface: 81.925

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.