MMsINC Database Search


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MMsINC code: MMs00317364

Type: Neutral
Formula: C₁₆H₁₅NO₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc2oc3c(c2cc1)cccc3

InChI:

InChI=1/C16H15NO4S/c18-22(19,17-7-9-20-10-8-17)12-5-6-14-13-3-1-2-4-15(13)21-16(14)11-12/h1-6,11H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6536 kcal/mol

Physical Properties
Molecular Weight: 317.365 g/mol	logS: -4.88193	SlogP: 2.6069	Reactive groups: 0

Topological Properties
Globularity: 0.054748	Sterimol/B1: 2.5204	Sterimol/B2: 3.5614	Sterimol/B3: 4.73987
Sterimol/B4: 4.80251	Sterimol/L: 15.6281

Surface and Volume Properties
Accessible surface: 521.442	Positive charged surface: 312.382	Negative charged surface: 198.203	Volume: 279.875
Hydrophobic surface: 441.484	Hydrophilic surface: 79.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.