MMsINC Database Search


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MMsINC code: MMs00662972

Type: Neutral
Formula: C₂₃H₂₀N₂O₃S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CC(=O)Nc1ccc(OCC)cc1)cccc2

InChI:

InChI=1/C23H20N2O3S/c1-2-28-17-11-9-16(10-12-17)24-22(26)15-25-14-19(18-6-3-4-7-20(18)25)23(27)21-8-5-13-29-21/h3-14H,2,15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.955 kcal/mol

Physical Properties
Molecular Weight: 404.49 g/mol	logS: -5.82229	SlogP: 5.2376	Reactive groups: 0

Topological Properties
Globularity: 0.0721098	Sterimol/B1: 2.5281	Sterimol/B2: 5.6079	Sterimol/B3: 5.60893
Sterimol/B4: 7.80634	Sterimol/L: 18.9901

Surface and Volume Properties
Accessible surface: 694.084	Positive charged surface: 379.548	Negative charged surface: 308.904	Volume: 380.375
Hydrophobic surface: 585.123	Hydrophilic surface: 108.961

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.