MMsINC Database Search


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MMsINC code: MMs01300291

Type: Neutral
Formula: C₁₇H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(OCC(=O)NCc2occc2)cc1

InChI:

InChI=1/C17H22N2O5S/c1-3-19(4-2)25(21,22)16-9-7-14(8-10-16)24-13-17(20)18-12-15-6-5-11-23-15/h5-11H,3-4,12-13H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4388 kcal/mol

Physical Properties
Molecular Weight: 366.438 g/mol	logS: -3.69528	SlogP: 2.2717	Reactive groups: 0

Topological Properties
Globularity: 0.0371403	Sterimol/B1: 2.57188	Sterimol/B2: 2.71136	Sterimol/B3: 5.02075
Sterimol/B4: 7.00744	Sterimol/L: 20.0089

Surface and Volume Properties
Accessible surface: 638.272	Positive charged surface: 373.492	Negative charged surface: 264.78	Volume: 337.75
Hydrophobic surface: 463.374	Hydrophilic surface: 174.898

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.