MMsINC Database Search


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MMsINC code: MMs01426635

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(=O)N1CC(OC(C1)C)C

InChI:

InChI=1/C18H22N2O5S/c1-13-11-20(12-14(2)25-13)18(21)15-5-7-17(8-6-15)26(22,23)19-10-16-4-3-9-24-16/h3-9,13-14,19H,10-12H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5613 kcal/mol

Physical Properties
Molecular Weight: 378.449 g/mol	logS: -3.72837	SlogP: 2.2739	Reactive groups: 0

Topological Properties
Globularity: 0.0598116	Sterimol/B1: 2.98324	Sterimol/B2: 3.61346	Sterimol/B3: 4.28412
Sterimol/B4: 6.00167	Sterimol/L: 19.572

Surface and Volume Properties
Accessible surface: 618.071	Positive charged surface: 354.874	Negative charged surface: 263.196	Volume: 341.125
Hydrophobic surface: 434.67	Hydrophilic surface: 183.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.