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MMsINC code: MMs00440802

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)Nc1cc(ccc1C)C(O)=O

InChI:

InChI=1/C19H18N2O4S2/c1-3-25-13-6-7-14-16(9-13)27-19(21-14)26-10-17(22)20-15-8-12(18(23)24)5-4-11(15)2/h4-9H,3,10H2,1-2H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5722 kcal/mol

Physical Properties
Molecular Weight: 402.495 g/mol	logS: -6.19702	SlogP: 4.43242	Reactive groups: 0

Topological Properties
Globularity: 0.00890845	Sterimol/B1: 2.54204	Sterimol/B2: 3.44308	Sterimol/B3: 4.75696
Sterimol/B4: 5.30617	Sterimol/L: 22.0165

Surface and Volume Properties
Accessible surface: 677.343	Positive charged surface: 384.288	Negative charged surface: 293.055	Volume: 356.5
Hydrophobic surface: 458.961	Hydrophilic surface: 218.382

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

MMs00440803
ASINEX-ZINC05059912