MMsINC Database Search


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MMsINC code: MMs01900681

Type: Ionized
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CC[NH2+]Cc1ccccc1OC

InChI:

InChI=1/C16H19N2O3S/c1-21-16-5-3-2-4-14(16)12-18-11-10-13-6-8-15(9-7-13)22(17,19)20/h2-9,18H,10-12H2,1H3,(H-,17,19,20)/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6591 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -3.23174	SlogP: 1.23927	Reactive groups: 0

Topological Properties
Globularity: 0.03687	Sterimol/B1: 2.14646	Sterimol/B2: 3.27023	Sterimol/B3: 3.94912
Sterimol/B4: 7.18047	Sterimol/L: 18.7175

Surface and Volume Properties
Accessible surface: 583.759	Positive charged surface: 350.305	Negative charged surface: 233.454	Volume: 305.125
Hydrophobic surface: 456.782	Hydrophilic surface: 126.977

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

search links for this molecule:

Parent related molecule:

MMs01900680
IBS-ZINC04843329