MMsINC Database Search


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MMsINC code: MMs02035048

Type: Ionized
Formula: C₁₈H₂₃N₂O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1ccc(Oc2ccccc2C)cc1

InChI:

InChI=1/C18H22N2O3S/c1-15-5-3-4-6-18(15)23-16-7-9-17(10-8-16)24(21,22)20-13-11-19(2)12-14-20/h3-10H,11-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.758 kcal/mol

Physical Properties
Molecular Weight: 347.459 g/mol	logS: -3.26396	SlogP: 1.30632	Reactive groups: 0

Topological Properties
Globularity: 0.0904482	Sterimol/B1: 2.43894	Sterimol/B2: 3.20059	Sterimol/B3: 4.97308
Sterimol/B4: 7.84369	Sterimol/L: 16.922

Surface and Volume Properties
Accessible surface: 599.353	Positive charged surface: 403.474	Negative charged surface: 195.879	Volume: 334.5
Hydrophobic surface: 485.998	Hydrophilic surface: 113.355

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02035047
IFLAB-ZINC04276601