MMsINC Database Search


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MMsINC code: MMs01353693

Type: Neutral
Formula: C₂₀H₁₄N₂O₄S

SMILES:

s1c2c(nc1COC(=O)c1ccccc1NC(=O)c1occc1)cccc2

InChI:

InChI=1/C20H14N2O4S/c23-19(16-9-5-11-25-16)22-14-7-2-1-6-13(14)20(24)26-12-18-21-15-8-3-4-10-17(15)27-18/h1-11H,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.265 kcal/mol

Physical Properties
Molecular Weight: 378.408 g/mol	logS: -5.773	SlogP: 4.765	Reactive groups: 0

Topological Properties
Globularity: 0.029959	Sterimol/B1: 2.42157	Sterimol/B2: 3.8362	Sterimol/B3: 4.10966
Sterimol/B4: 9.45869	Sterimol/L: 19.7017

Surface and Volume Properties
Accessible surface: 644.97	Positive charged surface: 330.307	Negative charged surface: 314.664	Volume: 335.875
Hydrophobic surface: 545.736	Hydrophilic surface: 99.234

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.