MMsINC Database Search


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MMsINC code: MMs01084057

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S₂

SMILES:

S(c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccc(N)cc1

InChI:

InChI=1/C18H16N2O2S2/c19-14-6-10-16(11-7-14)23-17-12-8-15(9-13-17)20-24(21,22)18-4-2-1-3-5-18/h1-13,20H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2098 kcal/mol

Physical Properties
Molecular Weight: 356.47 g/mol	logS: -5.61286	SlogP: 4.2208	Reactive groups: 0

Topological Properties
Globularity: 0.112945	Sterimol/B1: 2.4981	Sterimol/B2: 3.19806	Sterimol/B3: 4.02435
Sterimol/B4: 8.58709	Sterimol/L: 14.5258

Surface and Volume Properties
Accessible surface: 581.876	Positive charged surface: 308.443	Negative charged surface: 273.434	Volume: 318.875
Hydrophobic surface: 401.968	Hydrophilic surface: 179.908

Pharmacophoric Properties
Hydrogen bond donors: 2	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.