MMsINC Database Search


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MMsINC code: MMs01413167

Type: Ionized
Formula: C₂₄H₂₇N₂OS+

SMILES:

S(C)c1ccc(cc1)C[NH+](CC(=O)NC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C24H26N2OS/c1-26(17-19-13-15-22(28-2)16-14-19)18-23(27)25-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,24H,17-18H2,1-2H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8838 kcal/mol

Physical Properties
Molecular Weight: 391.559 g/mol	logS: -5.96171	SlogP: 3.6909	Reactive groups: 0

Topological Properties
Globularity: 0.0581982	Sterimol/B1: 2.83274	Sterimol/B2: 3.24208	Sterimol/B3: 4.18792
Sterimol/B4: 8.89079	Sterimol/L: 20.1031

Surface and Volume Properties
Accessible surface: 722.395	Positive charged surface: 437.121	Negative charged surface: 285.274	Volume: 409.75
Hydrophobic surface: 621.604	Hydrophilic surface: 100.791

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01413166
ENAMINE-ZINC03390393