MMsINC Database Search


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MMsINC code: MMs00182199

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OC)=O)c1ccccc1)C

InChI:

InChI=1/C17H18N2O5S/c1-24-17(21)14-10-6-7-11-15(14)18-16(20)12-19(25(2,22)23)13-8-4-3-5-9-13/h3-11H,12H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.826 kcal/mol

Physical Properties
Molecular Weight: 362.406 g/mol	logS: -3.6766	SlogP: 1.8779	Reactive groups: 0

Topological Properties
Globularity: 0.136006	Sterimol/B1: 2.66144	Sterimol/B2: 4.25256	Sterimol/B3: 4.52096
Sterimol/B4: 8.17104	Sterimol/L: 14.4923

Surface and Volume Properties
Accessible surface: 583.556	Positive charged surface: 339.352	Negative charged surface: 244.203	Volume: 322.75
Hydrophobic surface: 463.81	Hydrophilic surface: 119.746

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.