MMsINC Database Search


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MMsINC code: MMs03228602

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NS(=O)(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C18H22N2O4S2/c1-15-5-9-17(10-6-15)25(21,22)19-16-7-11-18(12-8-16)26(23,24)20-13-3-2-4-14-20/h5-12,19H,2-4,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4894 kcal/mol

Physical Properties
Molecular Weight: 394.516 g/mol	logS: -4.18835	SlogP: 2.97042	Reactive groups: 0

Topological Properties
Globularity: 0.0725361	Sterimol/B1: 2.10394	Sterimol/B2: 3.81084	Sterimol/B3: 3.81785
Sterimol/B4: 8.05079	Sterimol/L: 17.2985

Surface and Volume Properties
Accessible surface: 616.63	Positive charged surface: 368.957	Negative charged surface: 247.673	Volume: 350.375
Hydrophobic surface: 480.22	Hydrophilic surface: 136.41

Pharmacophoric Properties
Hydrogen bond donors: 1	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.