MMsINC Database Search


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MMsINC code: MMs00837283

Type: Ionized
Formula: C₁₆H₂₁N₂O₂S+

SMILES:

S1CCc2[nH]c3c(cc(cc3)C(OCC[NH+](C)C)=O)c2C1

InChI:

InChI=1/C16H20N2O2S/c1-18(2)6-7-20-16(19)11-3-4-14-12(9-11)13-10-21-8-5-15(13)17-14/h3-4,9,17H,5-8,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4854 kcal/mol

Physical Properties
Molecular Weight: 305.422 g/mol	logS: -3.23224	SlogP: 1.52487	Reactive groups: 0

Topological Properties
Globularity: 0.0404594	Sterimol/B1: 2.27715	Sterimol/B2: 3.98854	Sterimol/B3: 4.64216
Sterimol/B4: 4.86702	Sterimol/L: 17.4415

Surface and Volume Properties
Accessible surface: 565.828	Positive charged surface: 419.873	Negative charged surface: 140.215	Volume: 300.75
Hydrophobic surface: 396.637	Hydrophilic surface: 169.191

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:

MMs00837282
CHEMDIV-ZINC00190266