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MMsINC code: MMs00574938

Type: Ionized
Formula: C₁₈H₁₈NO₄S-

SMILES:

S=C(NCCc1ccccc1)c1cc(OC)c(OCC(=O)[O-])cc1

InChI:

InChI=1/C18H19NO4S/c1-22-16-11-14(7-8-15(16)23-12-17(20)21)18(24)19-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,19,24)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3052 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -4.95239	SlogP: 1.33167	Reactive groups: 0

Topological Properties
Globularity: 0.0365768	Sterimol/B1: 2.06177	Sterimol/B2: 3.68536	Sterimol/B3: 4.90109
Sterimol/B4: 7.31836	Sterimol/L: 19.8324

Surface and Volume Properties
Accessible surface: 639.623	Positive charged surface: 363.894	Negative charged surface: 275.73	Volume: 326.875
Hydrophobic surface: 457.722	Hydrophilic surface: 181.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs00574937
CHEMBLOCK-ZINC04727941