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MMsINC code: MMs02293781

Type: Neutral
Formula: C₂₂H₂₁N₄S+

SMILES:

S=C(Nc1ccc(cc1)Cn1c2c([nH+]c1C)cccc2)Nc1ccccc1

InChI:

InChI=1/C22H20N4S/c1-16-23-20-9-5-6-10-21(20)26(16)15-17-11-13-19(14-12-17)25-22(27)24-18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H2,24,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9585 kcal/mol

Physical Properties
Molecular Weight: 373.504 g/mol	logS: -6.5182	SlogP: 4.88742	Reactive groups: 0

Topological Properties
Globularity: 0.0650489	Sterimol/B1: 2.09099	Sterimol/B2: 3.19159	Sterimol/B3: 4.81028
Sterimol/B4: 7.6081	Sterimol/L: 19.8471

Surface and Volume Properties
Accessible surface: 670.665	Positive charged surface: 386.255	Negative charged surface: 284.41	Volume: 373.5
Hydrophobic surface: 532.638	Hydrophilic surface: 138.027

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

MMs02293782
NCID-ZINC01655168