MMsINC Database Search


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MMsINC code: MMs00773414

Type: Ionized
Formula: C₂₅H₂₇N₂OS+

SMILES:

S(C(C(=O)N1CC[NH+](CC1)Cc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H26N2OS/c28-25(27-18-16-26(17-19-27)20-21-10-4-1-5-11-21)24(22-12-6-2-7-13-22)29-23-14-8-3-9-15-23/h1-15,24H,16-20H2/p+1/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.067 kcal/mol

Physical Properties
Molecular Weight: 403.57 g/mol	logS: -6.031	SlogP: 3.8092	Reactive groups: 0

Topological Properties
Globularity: 0.160137	Sterimol/B1: 3.36032	Sterimol/B2: 4.07078	Sterimol/B3: 6.41267
Sterimol/B4: 7.31761	Sterimol/L: 17.0908

Surface and Volume Properties
Accessible surface: 699.953	Positive charged surface: 443.335	Negative charged surface: 256.619	Volume: 416.75
Hydrophobic surface: 626.61	Hydrophilic surface: 73.343

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

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:

MMs00773413
CHEMBRIDGE-ZINC04616053