MMsINC Database Search


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MMsINC code: MMs03149360

Type: Neutral
Formula: C₂₄H₂₁N₄OS+

SMILES:

S=C(Nc1ccccc1)c1[n+]2c3c(n(c2[nH]c1-c1ccc(OC)cc1)C)cccc3

InChI:

InChI=1/C24H20N4OS/c1-27-19-10-6-7-11-20(19)28-22(23(30)25-17-8-4-3-5-9-17)21(26-24(27)28)16-12-14-18(29-2)15-13-16/h3-15H,1-2H3,(H,25,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.883 kcal/mol

Physical Properties
Molecular Weight: 413.525 g/mol	logS: -8.16452	SlogP: 5.0675	Reactive groups: 0

Topological Properties
Globularity: 0.0542234	Sterimol/B1: 2.55607	Sterimol/B2: 2.84683	Sterimol/B3: 4.93437
Sterimol/B4: 10.8544	Sterimol/L: 17.031

Surface and Volume Properties
Accessible surface: 676.249	Positive charged surface: 433.371	Negative charged surface: 242.878	Volume: 396.75
Hydrophobic surface: 541.652	Hydrophilic surface: 134.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03149361
PUBCHEM-ZINC04663336