MMsINC Database Search


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MMsINC code: MMs01350773

Type: Ionized
Formula: C₂₄H₂₇N₂OS+

SMILES:

s1c(ccc1C)C(=O)N(C1CC[NH+](CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C24H26N2OS/c1-19-12-13-23(28-19)24(27)26(21-10-6-3-7-11-21)22-14-16-25(17-15-22)18-20-8-4-2-5-9-20/h2-13,22H,14-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8716 kcal/mol

Physical Properties
Molecular Weight: 391.559 g/mol	logS: -5.56272	SlogP: 4.21722	Reactive groups: 0

Topological Properties
Globularity: 0.0962394	Sterimol/B1: 2.80287	Sterimol/B2: 3.374	Sterimol/B3: 5.17149
Sterimol/B4: 7.89521	Sterimol/L: 18.1104

Surface and Volume Properties
Accessible surface: 675.783	Positive charged surface: 425.984	Negative charged surface: 249.799	Volume: 401
Hydrophobic surface: 638.466	Hydrophilic surface: 37.317

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01350772
ENAMINE-ZINC03286546