MMsINC Database Search


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MMsINC code: MMs02948656

Type: Neutral
Formula: C₁₉H₁₇NO₂S₂

SMILES:

S(C)c1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1

InChI:

InChI=1/C19H17NO2S2/c1-23-16-11-13-17(14-12-16)24(21,22)20-19-10-6-5-9-18(19)15-7-3-2-4-8-15/h2-14,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.228 kcal/mol

Physical Properties
Molecular Weight: 355.482 g/mol	logS: -6.4945	SlogP: 4.8763	Reactive groups: 0

Topological Properties
Globularity: 0.276379	Sterimol/B1: 2.59074	Sterimol/B2: 4.16016	Sterimol/B3: 6.53913
Sterimol/B4: 6.98885	Sterimol/L: 14.4068

Surface and Volume Properties
Accessible surface: 571.924	Positive charged surface: 278.866	Negative charged surface: 290.735	Volume: 326.375
Hydrophobic surface: 462.566	Hydrophilic surface: 109.358

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.