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MMsINC code: MMs00885165

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

S1C(Nc2ccccc2C(O)=O)C(=O)N(c2cc(C)c(cc2)C)C1=O

InChI:

InChI=1/C18H16N2O4S/c1-10-7-8-12(9-11(10)2)20-16(21)15(25-18(20)24)19-14-6-4-3-5-13(14)17(22)23/h3-9,15,19H,1-2H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.463 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -5.45374	SlogP: 3.63964	Reactive groups: 0

Topological Properties
Globularity: 0.0655556	Sterimol/B1: 2.72972	Sterimol/B2: 4.34595	Sterimol/B3: 5.38858
Sterimol/B4: 5.71085	Sterimol/L: 17.0526

Surface and Volume Properties
Accessible surface: 591.271	Positive charged surface: 298.245	Negative charged surface: 293.026	Volume: 317.375
Hydrophobic surface: 385.034	Hydrophilic surface: 206.237

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00885166
CHEMDIV-ZINC02709839