MMsINC Database Search


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MMsINC code: MMs02231632

Type: Ionized
Formula: C₁₂H₁₆NO₃S+

SMILES:

S1(OC(=CC([NH+](C)C)C1)c1ccccc1)(=O)=O

InChI:

InChI=1/C12H15NO3S/c1-13(2)11-8-12(16-17(14,15)9-11)10-6-4-3-5-7-10/h3-8,11H,9H2,1-2H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5765 kcal/mol

Physical Properties
Molecular Weight: 254.33 g/mol	logS: -2.1961	SlogP: -0.0994	Reactive groups: 1

Topological Properties
Globularity: 0.0943964	Sterimol/B1: 2.44964	Sterimol/B2: 4.02401	Sterimol/B3: 4.91494
Sterimol/B4: 5.9576	Sterimol/L: 13.4387

Surface and Volume Properties
Accessible surface: 458.658	Positive charged surface: 288.574	Negative charged surface: 170.084	Volume: 235.75
Hydrophobic surface: 316.401	Hydrophilic surface: 142.257

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02231631
NCID-ZINC01571600