MMsINC Database Search


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MMsINC code: MMs00221158

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S₃

SMILES:

s1cccc1CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1

InChI:

InChI=1/C17H22N2O4S3/c20-25(21,18-14-15-6-5-13-24-15)16-7-9-17(10-8-16)26(22,23)19-11-3-1-2-4-12-19/h5-10,13,18H,1-4,11-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8741 kcal/mol

Physical Properties
Molecular Weight: 414.571 g/mol	logS: -3.66691	SlogP: 3.0577	Reactive groups: 0

Topological Properties
Globularity: 0.0660135	Sterimol/B1: 2.29496	Sterimol/B2: 3.32308	Sterimol/B3: 4.60246
Sterimol/B4: 6.68742	Sterimol/L: 19.7895

Surface and Volume Properties
Accessible surface: 633.411	Positive charged surface: 334.687	Negative charged surface: 298.725	Volume: 355.125
Hydrophobic surface: 500.463	Hydrophilic surface: 132.948

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.