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MMsINC code: MMs00672477

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C18H16N2O4S2/c1-2-24-13-6-7-14-15(9-13)26-18(20-14)25-10-16(21)19-12-5-3-4-11(8-12)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)=74.2853 kcal/mol

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

Topological Properties
Globularity: 0.0101884	Sterimol/B1: 2.53172	Sterimol/B2: 3.56457	Sterimol/B3: 4.17733
Sterimol/B4: 5.05728	Sterimol/L: 22.1164

Surface and Volume Properties
Accessible surface: 653.386	Positive charged surface: 369.043	Negative charged surface: 284.343	Volume: 337.75
Hydrophobic surface: 426.649	Hydrophilic surface: 226.737

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

MMs00672478
CHEMBRIDGE-ZINC01150952