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MMsINC code: MMs01933626

Type: Ionized
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CC[NH2+]Cc1cccc(OC)c1OC

InChI:

InChI=1/C17H21N2O4S/c1-22-16-5-3-4-14(17(16)23-2)12-19-11-10-13-6-8-15(9-7-13)24(18,20)21/h3-9,19H,10-12H2,1-2H3,(H-,18,20,21)/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3262 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -3.28212	SlogP: 1.24787	Reactive groups: 0

Topological Properties
Globularity: 0.0383253	Sterimol/B1: 2.42291	Sterimol/B2: 2.93863	Sterimol/B3: 4.61414
Sterimol/B4: 6.28908	Sterimol/L: 19.2086

Surface and Volume Properties
Accessible surface: 625.167	Positive charged surface: 405.438	Negative charged surface: 219.729	Volume: 330.75
Hydrophobic surface: 492.459	Hydrophilic surface: 132.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01933625
IBS-ZINC05244807