MMsINC Database Search


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MMsINC code: MMs02724528

Type: Neutral
Formula: C₂₀H₂₆N₂O₆S₂

SMILES:

S(=O)(=O)(NC1CCC(NS(=O)(=O)c2ccc(OC)cc2)CC1)c1ccc(OC)cc1

InChI:

InChI=1/C20H26N2O6S2/c1-27-17-7-11-19(12-8-17)29(23,24)21-15-3-5-16(6-4-15)22-30(25,26)20-13-9-18(28-2)10-14-20/h7-16,21-22H,3-6H2,1-2H3/t15-,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1469 kcal/mol

Physical Properties
Molecular Weight: 454.568 g/mol	logS: -3.91186	SlogP: 2.2718	Reactive groups: 0

Topological Properties
Globularity: 0.105063	Sterimol/B1: 2.20827	Sterimol/B2: 3.42778	Sterimol/B3: 6.20276
Sterimol/B4: 7.60868	Sterimol/L: 18.8027

Surface and Volume Properties
Accessible surface: 711.391	Positive charged surface: 450.791	Negative charged surface: 260.6	Volume: 401
Hydrophobic surface: 537.953	Hydrophilic surface: 173.438

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.