MMsINC Database Search


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MMsINC code: MMs01561557

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccc(cc1)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C20H18N2O3S/c1-15-6-5-9-18(14-15)21-20(23)16-10-12-19(13-11-16)26(24,25)22-17-7-3-2-4-8-17/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)=79.931 kcal/mol

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

Topological Properties
Globularity: 0.097475	Sterimol/B1: 2.33438	Sterimol/B2: 4.00775	Sterimol/B3: 5.79586
Sterimol/B4: 6.23526	Sterimol/L: 16.8962

Surface and Volume Properties
Accessible surface: 613.91	Positive charged surface: 326.033	Negative charged surface: 287.876	Volume: 338.625
Hydrophobic surface: 496.942	Hydrophilic surface: 116.968

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.