MMsINC Database Search


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MMsINC code: MMs00397510

Type: Neutral
Formula: C₁₆H₂₂N₂O₄S₃

SMILES:

s1cccc1C(NS(=O)(=O)c1ccc(S(=O)(=O)NCCCC)cc1)C

InChI:

InChI=1/C16H22N2O4S3/c1-3-4-11-17-24(19,20)14-7-9-15(10-8-14)25(21,22)18-13(2)16-6-5-12-23-16/h5-10,12-13,17-18H,3-4,11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.89164 kcal/mol

Physical Properties
Molecular Weight: 402.56 g/mol	logS: -4.00682	SlogP: 2.9615	Reactive groups: 0

Topological Properties
Globularity: 0.0751154	Sterimol/B1: 3.0918	Sterimol/B2: 3.87506	Sterimol/B3: 5.13599
Sterimol/B4: 6.24091	Sterimol/L: 18.4004

Surface and Volume Properties
Accessible surface: 652.72	Positive charged surface: 342.415	Negative charged surface: 310.306	Volume: 352.25
Hydrophobic surface: 455.792	Hydrophilic surface: 196.928

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.