MMsINC Database Search


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MMsINC code: MMs00651312

Type: Neutral
Formula: C₂₃H₁₈N₂O₄S

SMILES:

s1cc(-c2ccccc2)c(C(OC)=O)c1NC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C23H18N2O4S/c1-14-18(20(25-29-14)16-11-7-4-8-12-16)21(26)24-22-19(23(27)28-2)17(13-30-22)15-9-5-3-6-10-15/h3-13H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.655 kcal/mol

Physical Properties
Molecular Weight: 418.473 g/mol	logS: -7.48291	SlogP: 5.41742	Reactive groups: 0

Topological Properties
Globularity: 0.135543	Sterimol/B1: 2.25248	Sterimol/B2: 4.50597	Sterimol/B3: 5.3853
Sterimol/B4: 10.1156	Sterimol/L: 16.9866

Surface and Volume Properties
Accessible surface: 672.682	Positive charged surface: 340.399	Negative charged surface: 332.283	Volume: 384.25
Hydrophobic surface: 594.557	Hydrophilic surface: 78.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.