MMsINC Database Search


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MMsINC code: MMs01691208

Type: Neutral
Formula: C₂₀H₁₈N₂OS₂

SMILES:

s1ccc(C)c1C(=O)NCC(c1c2c([nH]c1)cccc2)c1sccc1

InChI:

InChI=1/C20H18N2OS2/c1-13-8-10-25-19(13)20(23)22-12-16(18-7-4-9-24-18)15-11-21-17-6-3-2-5-14(15)17/h2-11,16,21H,12H2,1H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1663 kcal/mol

Physical Properties
Molecular Weight: 366.509 g/mol	logS: -5.06655	SlogP: 5.16122	Reactive groups: 0

Topological Properties
Globularity: 0.129111	Sterimol/B1: 2.1432	Sterimol/B2: 2.99542	Sterimol/B3: 5.5866
Sterimol/B4: 8.5845	Sterimol/L: 16.8921

Surface and Volume Properties
Accessible surface: 619.322	Positive charged surface: 307.188	Negative charged surface: 307.405	Volume: 342.75
Hydrophobic surface: 549.419	Hydrophilic surface: 69.903

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.