MMsINC Database Search


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MMsINC code: MMs00932166

Type: Neutral
Formula: C₂₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(c1cnc2c(cccc2)c1Nc1cc(OC)ccc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.325 kcal/mol

Physical Properties
Molecular Weight: 404.49 g/mol	logS: -6.08259	SlogP: 5.12822	Reactive groups: 0

Topological Properties
Globularity: 0.0894595	Sterimol/B1: 2.24764	Sterimol/B2: 4.16022	Sterimol/B3: 6.21753
Sterimol/B4: 7.50458	Sterimol/L: 17.929

Surface and Volume Properties
Accessible surface: 639.87	Positive charged surface: 374.087	Negative charged surface: 260.975	Volume: 373.875
Hydrophobic surface: 549.059	Hydrophilic surface: 90.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.