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MMsINC code: MMs01725713

Type: Ionized
Formula: C₂₀H₂₆NOS+

SMILES:

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

InChI:

InChI=1/C20H25NOS/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1522 kcal/mol

Physical Properties
Molecular Weight: 328.5 g/mol	logS: -4.96948	SlogP: 3.003	Reactive groups: 0

Topological Properties
Globularity: 0.0841115	Sterimol/B1: 3.72193	Sterimol/B2: 3.93309	Sterimol/B3: 4.13127
Sterimol/B4: 7.82818	Sterimol/L: 14.9616

Surface and Volume Properties
Accessible surface: 648.325	Positive charged surface: 408.659	Negative charged surface: 239.666	Volume: 353.875
Hydrophobic surface: 542.359	Hydrophilic surface: 105.966

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

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Parent related molecule:

MMs01725712
FDA-ZINC01957899