MMsINC Database Search


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MMsINC code: MMs01698236

Type: Neutral
Formula: C₂₀H₁₆N₂O₃S

SMILES:

s1c2c(nc1-c1ccccc1OCC(=O)NCc1occc1)cccc2

InChI:

InChI=1/C20H16N2O3S/c23-19(21-12-14-6-5-11-24-14)13-25-17-9-3-1-7-15(17)20-22-16-8-2-4-10-18(16)26-20/h1-11H,12-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0608 kcal/mol

Physical Properties
Molecular Weight: 364.425 g/mol	logS: -6.49807	SlogP: 4.5179	Reactive groups: 0

Topological Properties
Globularity: 0.0166169	Sterimol/B1: 2.61288	Sterimol/B2: 3.04902	Sterimol/B3: 3.4448
Sterimol/B4: 10.5599	Sterimol/L: 18.6341

Surface and Volume Properties
Accessible surface: 634.826	Positive charged surface: 356.271	Negative charged surface: 278.555	Volume: 334.25
Hydrophobic surface: 546.568	Hydrophilic surface: 88.258

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.