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MMsINC code: MMs02283873

Type: Ionized
Formula: C₁₆H₂₂NO₃S+

SMILES:

s1cccc1C(O)(C(C)=C)C(OC1C2CC[NH+](C1)CC2)=O

InChI:

InChI=1/C16H21NO3S/c1-11(2)16(19,14-4-3-9-21-14)15(18)20-13-10-17-7-5-12(13)6-8-17/h3-4,9,12-13,19H,1,5-8,10H2,2H3/p+1/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6795 kcal/mol

Physical Properties
Molecular Weight: 308.422 g/mol	logS: -2.53497	SlogP: 1.0436	Reactive groups: 0

Topological Properties
Globularity: 0.154616	Sterimol/B1: 2.43821	Sterimol/B2: 2.45044	Sterimol/B3: 4.77714
Sterimol/B4: 7.84986	Sterimol/L: 13.7938

Surface and Volume Properties
Accessible surface: 532.327	Positive charged surface: 354.756	Negative charged surface: 177.571	Volume: 300.125
Hydrophobic surface: 429.718	Hydrophilic surface: 102.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02283872
NCID-ZINC01641839