MMsINC Database Search


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MMsINC code: MMs00292746

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc(ccc1)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C20H18N2O3S/c1-15-7-5-11-18(13-15)21-20(23)16-8-6-12-19(14-16)26(24,25)22-17-9-3-2-4-10-17/h2-14,22H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2202 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -5.49063	SlogP: 4.04812	Reactive groups: 0

Topological Properties
Globularity: 0.0812462	Sterimol/B1: 3.84904	Sterimol/B2: 4.06411	Sterimol/B3: 5.43499
Sterimol/B4: 5.84625	Sterimol/L: 18.0563

Surface and Volume Properties
Accessible surface: 617.336	Positive charged surface: 328.499	Negative charged surface: 288.838	Volume: 336.25
Hydrophobic surface: 500.324	Hydrophilic surface: 117.012

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.