MMsINC Database Search


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MMsINC code: MMs02634242

Type: Neutral
Formula: C₂₀H₁₅NOS₂

SMILES:

s1cccc1C(=O)CC1C(=S)C(C#N)=C(C=C1C)c1ccccc1

InChI:

InChI=1/C20H15NOS2/c1-13-10-16(14-6-3-2-4-7-14)17(12-21)20(23)15(13)11-18(22)19-8-5-9-24-19/h2-10,15H,11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1517 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -6.37482	SlogP: 5.24428	Reactive groups: 0

Topological Properties
Globularity: 0.151917	Sterimol/B1: 2.40592	Sterimol/B2: 2.53613	Sterimol/B3: 7.48286
Sterimol/B4: 7.67772	Sterimol/L: 15.8324

Surface and Volume Properties
Accessible surface: 579.623	Positive charged surface: 259.191	Negative charged surface: 320.431	Volume: 330.625
Hydrophobic surface: 460.591	Hydrophilic surface: 119.032

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.