MMsINC Database Search


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MMsINC code: MMs00178403

Type: Neutral
Formula: C₁₉H₂₂N₂O₆S₂

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C19H22N2O6S2/c22-19(15-28(23,24)14-16-4-2-1-3-5-16)20-17-6-8-18(9-7-17)29(25,26)21-10-12-27-13-11-21/h1-9H,10-15H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6917 kcal/mol

Physical Properties
Molecular Weight: 438.525 g/mol	logS: -3.67108	SlogP: 1.5274	Reactive groups: 0

Topological Properties
Globularity: 0.0304212	Sterimol/B1: 3.07122	Sterimol/B2: 3.42374	Sterimol/B3: 4.00765
Sterimol/B4: 6.01938	Sterimol/L: 21.5703

Surface and Volume Properties
Accessible surface: 692.251	Positive charged surface: 420.625	Negative charged surface: 271.626	Volume: 375.625
Hydrophobic surface: 535.508	Hydrophilic surface: 156.743

Pharmacophoric Properties
Hydrogen bond donors: 1	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.