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MMsINC code: MMs02283875

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2202 kcal/mol

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

Topological Properties
Globularity: 0.172273	Sterimol/B1: 2.18524	Sterimol/B2: 3.90788	Sterimol/B3: 5.82445
Sterimol/B4: 6.44037	Sterimol/L: 14.3759

Surface and Volume Properties
Accessible surface: 517.535	Positive charged surface: 349.853	Negative charged surface: 167.682	Volume: 301.375
Hydrophobic surface: 403.714	Hydrophilic surface: 113.821

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:

MMs02283874
NCID-ZINC01641840