MMsINC Database Search


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MMsINC code: MMs00182167

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OC)=O)c1ccccc1C)C

InChI:

InChI=1/C18H20N2O5S/c1-13-8-4-7-11-16(13)20(26(3,23)24)12-17(21)19-15-10-6-5-9-14(15)18(22)25-2/h4-11H,12H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.915 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -3.83707	SlogP: 2.18632	Reactive groups: 0

Topological Properties
Globularity: 0.110892	Sterimol/B1: 2.59148	Sterimol/B2: 3.30192	Sterimol/B3: 5.87105
Sterimol/B4: 7.14385	Sterimol/L: 15.0477

Surface and Volume Properties
Accessible surface: 614.473	Positive charged surface: 373.295	Negative charged surface: 241.178	Volume: 341
Hydrophobic surface: 503.895	Hydrophilic surface: 110.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.