MMsINC Database Search


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MMsINC code: MMs01469687

Type: Neutral
Formula: C₁₇H₁₉NO₅S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(OCCOc1cc(ccc1)C)=O

InChI:

InChI=1/C17H19NO5S/c1-13-5-3-7-15(11-13)22-9-10-23-17(19)14-6-4-8-16(12-14)24(20,21)18-2/h3-8,11-12,18H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1673 kcal/mol

Physical Properties
Molecular Weight: 349.407 g/mol	logS: -3.92323	SlogP: 2.13892	Reactive groups: 0

Topological Properties
Globularity: 0.0374184	Sterimol/B1: 2.32204	Sterimol/B2: 3.09559	Sterimol/B3: 4.04944
Sterimol/B4: 6.74595	Sterimol/L: 18.2035

Surface and Volume Properties
Accessible surface: 625.843	Positive charged surface: 385.36	Negative charged surface: 240.483	Volume: 317.875
Hydrophobic surface: 493.482	Hydrophilic surface: 132.361

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.