MMsINC Database Search


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MMsINC code: MMs01579025

Type: Neutral
Formula: C₂₄H₁₈N₂OS

SMILES:

s1c2c(nc1/C(=C/c1ccc(OCc3cc(ccc3)C)cc1)/C#N)cccc2

InChI:

InChI=1/C24H18N2OS/c1-17-5-4-6-19(13-17)16-27-21-11-9-18(10-12-21)14-20(15-25)24-26-22-7-2-3-8-23(22)28-24/h2-14H,16H2,1H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.538 kcal/mol

Physical Properties
Molecular Weight: 382.487 g/mol	logS: -6.82825	SlogP: 6.5143	Reactive groups: 0

Topological Properties
Globularity: 0.0270619	Sterimol/B1: 2.33794	Sterimol/B2: 3.02404	Sterimol/B3: 5.10583
Sterimol/B4: 5.37908	Sterimol/L: 22.485

Surface and Volume Properties
Accessible surface: 687.175	Positive charged surface: 358.849	Negative charged surface: 328.326	Volume: 372.625
Hydrophobic surface: 594.509	Hydrophilic surface: 92.666

Pharmacophoric Properties
Hydrogen bond donors: 0	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.