MMsINC Database Search


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MMsINC code: MMs02036339

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCS(=O)(=O)C1)c1ccccc1

InChI:

InChI=1/C16H22N2O5S2/c19-16(17-14-8-11-24(20,21)12-14)13-6-9-18(10-7-13)25(22,23)15-4-2-1-3-5-15/h1-5,13-14H,6-12H2,(H,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2393 kcal/mol

Physical Properties
Molecular Weight: 386.493 g/mol	logS: -2.24165	SlogP: 0.3906	Reactive groups: 0

Topological Properties
Globularity: 0.114281	Sterimol/B1: 2.51438	Sterimol/B2: 3.44616	Sterimol/B3: 4.52525
Sterimol/B4: 7.7603	Sterimol/L: 15.6404

Surface and Volume Properties
Accessible surface: 597.758	Positive charged surface: 342.434	Negative charged surface: 255.323	Volume: 329.875
Hydrophobic surface: 433.597	Hydrophilic surface: 164.161

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.