MMsINC Database Search


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MMsINC code: MMs00447662

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S₂

SMILES:

S(=O)(=O)(NC1CCCCC1NS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C20H26N2O4S2/c1-15-7-11-17(12-8-15)27(23,24)21-19-5-3-4-6-20(19)22-28(25,26)18-13-9-16(2)10-14-18/h7-14,19-22H,3-6H2,1-2H3/t19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.792 kcal/mol

Physical Properties
Molecular Weight: 422.57 g/mol	logS: -4.75894	SlogP: 2.87144	Reactive groups: 0

Topological Properties
Globularity: 0.10725	Sterimol/B1: 2.34068	Sterimol/B2: 3.35006	Sterimol/B3: 5.24138
Sterimol/B4: 9.42129	Sterimol/L: 16.6477

Surface and Volume Properties
Accessible surface: 644.164	Positive charged surface: 360.985	Negative charged surface: 283.179	Volume: 381.125
Hydrophobic surface: 521.591	Hydrophilic surface: 122.573

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

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.