MMsINC Database Search


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MMsINC code: MMs03188224

Type: Neutral
Formula: C₁₂H₁₇NO₄S

SMILES:

S(=O)(=O)(NC(CC)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C12H17NO4S/c1-3-9(2)13-18(14,15)10-4-5-11-12(8-10)17-7-6-16-11/h4-5,8-9,13H,3,6-7H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6751 kcal/mol

Physical Properties
Molecular Weight: 271.337 g/mol	logS: -2.32865	SlogP: 1.5346	Reactive groups: 0

Topological Properties
Globularity: 0.0976236	Sterimol/B1: 3.32271	Sterimol/B2: 3.3904	Sterimol/B3: 4.41359
Sterimol/B4: 5.48717	Sterimol/L: 14.5207

Surface and Volume Properties
Accessible surface: 471.066	Positive charged surface: 312.121	Negative charged surface: 158.945	Volume: 244.125
Hydrophobic surface: 339.491	Hydrophilic surface: 131.575

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

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.