MMsINC Database Search


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MMsINC code: MMs01523185

Type: Neutral
Formula: C₂₁H₁₆N₂O₄S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(Oc1ccc(cc1)C#N)=O

InChI:

InChI=1/C21H16N2O4S/c1-23(18-5-3-2-4-6-18)28(25,26)20-13-9-17(10-14-20)21(24)27-19-11-7-16(15-22)8-12-19/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.707 kcal/mol

Physical Properties
Molecular Weight: 392.435 g/mol	logS: -5.58729	SlogP: 3.60258	Reactive groups: 0

Topological Properties
Globularity: 0.0588131	Sterimol/B1: 2.49231	Sterimol/B2: 2.95556	Sterimol/B3: 5.47947
Sterimol/B4: 6.88547	Sterimol/L: 20.8726

Surface and Volume Properties
Accessible surface: 645.619	Positive charged surface: 336.687	Negative charged surface: 308.932	Volume: 357.25
Hydrophobic surface: 480.08	Hydrophilic surface: 165.539

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.