MMsINC Database Search


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MMsINC code: MMs00447664

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1987 kcal/mol

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

Topological Properties
Globularity: 0.217548	Sterimol/B1: 2.73046	Sterimol/B2: 4.03208	Sterimol/B3: 6.06696
Sterimol/B4: 8.96884	Sterimol/L: 15.4049

Surface and Volume Properties
Accessible surface: 632.812	Positive charged surface: 357.484	Negative charged surface: 275.328	Volume: 382.625
Hydrophobic surface: 514.456	Hydrophilic surface: 118.356

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.