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MMsINC code: MMs01844311

Type: Ionized
Formula: C₁₈H₂₄NO₃S+

SMILES:

S(CC[NH+]1CCCC1)CCOc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C18H23NO3S/c1-14-12-18(20)22-17-13-15(4-5-16(14)17)21-9-11-23-10-8-19-6-2-3-7-19/h4-5,12-13H,2-3,6-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6754 kcal/mol

Physical Properties
Molecular Weight: 334.46 g/mol	logS: -4.56954	SlogP: 1.7996	Reactive groups: 0

Topological Properties
Globularity: 0.0152926	Sterimol/B1: 2.15367	Sterimol/B2: 3.0679	Sterimol/B3: 3.50034
Sterimol/B4: 6.52083	Sterimol/L: 21.2803

Surface and Volume Properties
Accessible surface: 634.944	Positive charged surface: 444.136	Negative charged surface: 190.808	Volume: 332.875
Hydrophobic surface: 501.339	Hydrophilic surface: 133.605

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01844310
IBS-ZINC02364757