MMsINC Database Search


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MMsINC code: MMs02064482

Type: Neutral
Formula: C₁₅H₂₂N₂O₆S₂

SMILES:

S(=O)(=O)(N1CCOC12CCN(S(=O)(=O)C)CC2)c1ccc(OC)cc1

InChI:

InChI=1/C15H22N2O6S2/c1-22-13-3-5-14(6-4-13)25(20,21)17-11-12-23-15(17)7-9-16(10-8-15)24(2,18)19/h3-6H,7-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=238.6 kcal/mol

Physical Properties
Molecular Weight: 390.481 g/mol	logS: -2.13268	SlogP: 0.4678	Reactive groups: 0

Topological Properties
Globularity: 0.121952	Sterimol/B1: 3.3488	Sterimol/B2: 4.1338	Sterimol/B3: 4.72291
Sterimol/B4: 6.84121	Sterimol/L: 15.8712

Surface and Volume Properties
Accessible surface: 555.395	Positive charged surface: 355.447	Negative charged surface: 199.948	Volume: 320
Hydrophobic surface: 435.075	Hydrophilic surface: 120.32

Pharmacophoric Properties
Hydrogen bond donors: 0	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.