MMsINC Database Search


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MMsINC code: MMs02028120

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)NC1CCS(=O)(=O)C1

InChI:

InChI=1/C16H22N2O5S2/c19-16(17-14-7-10-24(20,21)12-14)13-5-4-6-15(11-13)25(22,23)18-8-2-1-3-9-18/h4-6,11,14H,1-3,7-10,12H2,(H,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6034 kcal/mol

Physical Properties
Molecular Weight: 386.493 g/mol	logS: -2.6605	SlogP: 0.7781	Reactive groups: 0

Topological Properties
Globularity: 0.0551898	Sterimol/B1: 2.46352	Sterimol/B2: 3.47372	Sterimol/B3: 4.5842
Sterimol/B4: 7.55445	Sterimol/L: 17.8933

Surface and Volume Properties
Accessible surface: 607.253	Positive charged surface: 355.989	Negative charged surface: 251.264	Volume: 330.375
Hydrophobic surface: 442.397	Hydrophilic surface: 164.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.