MMsINC Database Search


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MMsINC code: MMs00571523

Type: Neutral
Formula: C₂₀H₁₈N₂OS

SMILES:

S(CC(=O)N(c1ccccc1)c1ccccc1)c1ccccc1N

InChI:

InChI=1/C20H18N2OS/c21-18-13-7-8-14-19(18)24-15-20(23)22(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14H,15,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.027 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -5.84146	SlogP: 4.7258	Reactive groups: 0

Topological Properties
Globularity: 0.0713513	Sterimol/B1: 2.55927	Sterimol/B2: 3.43451	Sterimol/B3: 3.88303
Sterimol/B4: 8.73706	Sterimol/L: 16.3256

Surface and Volume Properties
Accessible surface: 586.506	Positive charged surface: 323.285	Negative charged surface: 263.221	Volume: 329.125
Hydrophobic surface: 482.761	Hydrophilic surface: 103.745

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.