MMsINC Database Search


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MMsINC code: MMs00138223

Type: Neutral
Formula: C₂₀H₁₆N₂OS

SMILES:

S1c2c(N(c3c1cccc3)C(=O)Nc1cc(ccc1)C)cccc2

InChI:

InChI=1/C20H16N2OS/c1-14-7-6-8-15(13-14)21-20(23)22-16-9-2-4-11-18(16)24-19-12-5-3-10-17(19)22/h2-13H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.126 kcal/mol

Physical Properties
Molecular Weight: 332.427 g/mol	logS: -6.04789	SlogP: 5.82982	Reactive groups: 0

Topological Properties
Globularity: 0.0286716	Sterimol/B1: 2.5623	Sterimol/B2: 3.60579	Sterimol/B3: 5.94914
Sterimol/B4: 6.22231	Sterimol/L: 15.4327

Surface and Volume Properties
Accessible surface: 551.467	Positive charged surface: 291.354	Negative charged surface: 260.113	Volume: 311.875
Hydrophobic surface: 494.218	Hydrophilic surface: 57.249

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