MMsINC Database Search


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MMsINC code: MMs01680361

Type: Neutral
Formula: C₂₄H₁₈N₂OS₂

SMILES:

s1c2c(nc1CSc1nc3c(ccc(OC)c3)c(c1)-c1ccccc1)cccc2

InChI:

InChI=1/C24H18N2OS2/c1-27-17-11-12-18-19(16-7-3-2-4-8-16)14-23(26-21(18)13-17)28-15-24-25-20-9-5-6-10-22(20)29-24/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8087 kcal/mol

Physical Properties
Molecular Weight: 414.553 g/mol	logS: -8.06767	SlogP: 7.0788	Reactive groups: 0

Topological Properties
Globularity: 0.0349647	Sterimol/B1: 2.57184	Sterimol/B2: 3.65132	Sterimol/B3: 4.25255
Sterimol/B4: 11.1652	Sterimol/L: 19.0908

Surface and Volume Properties
Accessible surface: 691.28	Positive charged surface: 380.767	Negative charged surface: 301.573	Volume: 387.25
Hydrophobic surface: 605.438	Hydrophilic surface: 85.842

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: 0

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Ions/Tautomers related molecules: no related molecules available.