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MMsINC code: MMs00538421

Type: Ionized
Formula: C₁₈H₂₀NO₅S-

SMILES:

S(=O)(=O)(NCC(CC(=O)[O-])c1ccccc1)c1cc(ccc1OC)C

InChI:

InChI=1/C18H21NO5S/c1-13-8-9-16(24-2)17(10-13)25(22,23)19-12-15(11-18(20)21)14-6-4-3-5-7-14/h3-10,15,19H,11-12H2,1-2H3,(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0202 kcal/mol

Physical Properties
Molecular Weight: 362.426 g/mol	logS: -3.5893	SlogP: 1.20572	Reactive groups: 0

Topological Properties
Globularity: 0.107876	Sterimol/B1: 3.1235	Sterimol/B2: 4.29963	Sterimol/B3: 5.78317
Sterimol/B4: 6.24866	Sterimol/L: 15.9077

Surface and Volume Properties
Accessible surface: 600.31	Positive charged surface: 328.322	Negative charged surface: 271.988	Volume: 333.25
Hydrophobic surface: 436.419	Hydrophilic surface: 163.891

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

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Parent related molecule:

MMs00538420
CHEMBLOCK-ZINC03623215