MMsINC Database Search


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MMsINC code: MMs01513183

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccc(cc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C20H18N2O3S/c23-20(21-15-16-7-3-1-4-8-16)17-11-13-19(14-12-17)26(24,25)22-18-9-5-2-6-10-18/h1-14,22H,15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.262 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -4.96075	SlogP: 3.6838	Reactive groups: 0

Topological Properties
Globularity: 0.0851559	Sterimol/B1: 2.50727	Sterimol/B2: 4.85578	Sterimol/B3: 5.35064
Sterimol/B4: 5.7827	Sterimol/L: 17.9861

Surface and Volume Properties
Accessible surface: 626.857	Positive charged surface: 335.653	Negative charged surface: 291.204	Volume: 338.75
Hydrophobic surface: 498.787	Hydrophilic surface: 128.07

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.