MMsINC Database Search


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MMsINC code: MMs01687106

Type: Neutral
Formula: C₁₈H₁₆N₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(OCc1noc(c1)C)=O)c1ccccc1

InChI:

InChI=1/C18H16N2O5S/c1-13-10-16(19-25-13)12-24-18(21)14-6-5-7-15(11-14)20-26(22,23)17-8-3-2-4-9-17/h2-11,20H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8108 kcal/mol

Physical Properties
Molecular Weight: 372.401 g/mol	logS: -4.30901	SlogP: 3.40722	Reactive groups: 0

Topological Properties
Globularity: 0.111542	Sterimol/B1: 2.58463	Sterimol/B2: 4.47421	Sterimol/B3: 5.19998
Sterimol/B4: 5.95351	Sterimol/L: 17.0505

Surface and Volume Properties
Accessible surface: 617.054	Positive charged surface: 313.404	Negative charged surface: 303.65	Volume: 326
Hydrophobic surface: 465.97	Hydrophilic surface: 151.084

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.