MMsINC Database Search


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MMsINC code: MMs01978985

Type: Ionized
Formula: C₁₈H₂₃N₂O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC)c1ccc(Oc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5816 kcal/mol

Physical Properties
Molecular Weight: 347.459 g/mol	logS: -3.4307	SlogP: 1.388	Reactive groups: 0

Topological Properties
Globularity: 0.0770083	Sterimol/B1: 2.1636	Sterimol/B2: 3.80789	Sterimol/B3: 4.58956
Sterimol/B4: 8.32697	Sterimol/L: 17.1219

Surface and Volume Properties
Accessible surface: 602.542	Positive charged surface: 386.423	Negative charged surface: 216.119	Volume: 334.375
Hydrophobic surface: 492.371	Hydrophilic surface: 110.171

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:

MMs01978984
IFLAB-ZINC00464168