MMsINC Database Search


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MMsINC code: MMs02533634

Type: Neutral
Formula: C₂₀H₂₆N₂O₆S₂

SMILES:

S(=O)(=O)(N1CC(N(S(=O)(=O)c2ccc(OC)cc2)CC1C)C)c1ccc(OC)cc1

InChI:

InChI=1/C20H26N2O6S2/c1-15-13-22(30(25,26)20-11-7-18(28-4)8-12-20)16(2)14-21(15)29(23,24)19-9-5-17(27-3)6-10-19/h5-12,15-16H,13-14H2,1-4H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.372 kcal/mol

Physical Properties
Molecular Weight: 454.568 g/mol	logS: -3.91036	SlogP: 2.176	Reactive groups: 0

Topological Properties
Globularity: 0.0466877	Sterimol/B1: 2.33608	Sterimol/B2: 4.03139	Sterimol/B3: 4.71547
Sterimol/B4: 7.15942	Sterimol/L: 21.5579

Surface and Volume Properties
Accessible surface: 668.058	Positive charged surface: 424.25	Negative charged surface: 243.808	Volume: 393
Hydrophobic surface: 528.623	Hydrophilic surface: 139.435

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.