MMsINC Database Search


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MMsINC code: MMs00168326

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1ccc(cc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.996 kcal/mol

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

Topological Properties
Globularity: 0.0226038	Sterimol/B1: 2.57248	Sterimol/B2: 3.18205	Sterimol/B3: 4.03009
Sterimol/B4: 7.30631	Sterimol/L: 20.4375

Surface and Volume Properties
Accessible surface: 639.463	Positive charged surface: 382.802	Negative charged surface: 256.661	Volume: 360.25
Hydrophobic surface: 494.359	Hydrophilic surface: 145.104

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.