MMsINC Database Search


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MMsINC code: MMs01262381

Type: Ionized
Formula: C₁₈H₂₃N₂O₄S+

SMILES:

S(=O)(=O)(NCC[NH2+]Cc1ccccc1)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C18H22N2O4S/c1-2-24-18(21)16-8-10-17(11-9-16)25(22,23)20-13-12-19-14-15-6-4-3-5-7-15/h3-11,19-20H,2,12-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4164 kcal/mol

Physical Properties
Molecular Weight: 363.458 g/mol	logS: -3.44225	SlogP: 1.1716	Reactive groups: 0

Topological Properties
Globularity: 0.0585108	Sterimol/B1: 2.38989	Sterimol/B2: 3.48858	Sterimol/B3: 4.34858
Sterimol/B4: 9.45698	Sterimol/L: 17.946

Surface and Volume Properties
Accessible surface: 670.465	Positive charged surface: 418.681	Negative charged surface: 251.784	Volume: 346.5
Hydrophobic surface: 495.088	Hydrophilic surface: 175.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01262380
ENAMINE-ZINC02631240