MMsINC Database Search


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MMsINC code: MMs00168323

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C20H22N2O5S/c1-14-6-7-17(13-19(14)28(25,26)22-8-10-27-11-9-22)20(24)21-18-5-3-4-16(12-18)15(2)23/h3-7,12-13H,8-11H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.103 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -4.03265	SlogP: 2.47082	Reactive groups: 0

Topological Properties
Globularity: 0.0502979	Sterimol/B1: 2.9937	Sterimol/B2: 3.26762	Sterimol/B3: 4.84507
Sterimol/B4: 6.80047	Sterimol/L: 18.9449

Surface and Volume Properties
Accessible surface: 640.554	Positive charged surface: 380.276	Negative charged surface: 260.278	Volume: 361.625
Hydrophobic surface: 498.221	Hydrophilic surface: 142.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.