MMsINC Database Search


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MMsINC code: MMs01966328

Type: Neutral
Formula: C₂₀H₁₈N₂OS

SMILES:

S(Cc1ccccc1)c1ccccc1C(=O)NCc1cccnc1

InChI:

InChI=1/C20H18N2OS/c23-20(22-14-17-9-6-12-21-13-17)18-10-4-5-11-19(18)24-15-16-7-2-1-3-8-16/h1-13H,14-15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.524 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -4.83007	SlogP: 4.8367	Reactive groups: 0

Topological Properties
Globularity: 0.0535282	Sterimol/B1: 2.28041	Sterimol/B2: 3.6211	Sterimol/B3: 3.776
Sterimol/B4: 8.69538	Sterimol/L: 18.5316

Surface and Volume Properties
Accessible surface: 620.516	Positive charged surface: 376.606	Negative charged surface: 243.91	Volume: 329.75
Hydrophobic surface: 544.882	Hydrophilic surface: 75.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.