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MMsINC code: MMs02625731

Type: Ionized
Formula: C₁₁H₁₆NO₃S+

SMILES:

S(=O)(=O)(C)c1cc2CC[NH2+]CCc2cc1O

InChI:

InChI=1/C11H15NO3S/c1-16(14,15)11-7-9-3-5-12-4-2-8(9)6-10(11)13/h6-7,12-13H,2-5H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6387 kcal/mol

Physical Properties
Molecular Weight: 242.319 g/mol	logS: -1.12507	SlogP: -0.54236	Reactive groups: 0

Topological Properties
Globularity: 0.0744819	Sterimol/B1: 2.63297	Sterimol/B2: 3.95659	Sterimol/B3: 4.27718
Sterimol/B4: 4.44546	Sterimol/L: 12.8018

Surface and Volume Properties
Accessible surface: 430.196	Positive charged surface: 287.162	Negative charged surface: 143.033	Volume: 219.625
Hydrophobic surface: 276.854	Hydrophilic surface: 153.342

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

search links for this molecule:

Parent related molecule:

MMs02625730
PUBCHEM-ZINC00003944