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MMsINC code: MMs00507823

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C18H16N2O4S2/c1-2-24-11-7-8-14-15(9-11)26-18(20-14)25-10-16(21)19-13-6-4-3-5-12(13)17(22)23/h3-9H,2,10H2,1H3,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.825 kcal/mol

Physical Properties
Molecular Weight: 388.468 g/mol	logS: -6.03655	SlogP: 4.124	Reactive groups: 0

Topological Properties
Globularity: 0.00811195	Sterimol/B1: 2.55222	Sterimol/B2: 3.18695	Sterimol/B3: 4.80582
Sterimol/B4: 5.81141	Sterimol/L: 21.475

Surface and Volume Properties
Accessible surface: 648.072	Positive charged surface: 364.127	Negative charged surface: 283.945	Volume: 339.25
Hydrophobic surface: 437.258	Hydrophilic surface: 210.814

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00507824
CHEMBLOCK-ZINC00716515