MMsINC Database Search


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MMsINC code: MMs00501737

Type: Neutral
Formula: C₁₀H₁₅NO₄S

SMILES:

S(=O)(=O)(NCC)c1cc(OC)ccc1OC

InChI:

InChI=1/C10H15NO4S/c1-4-11-16(12,13)10-7-8(14-2)5-6-9(10)15-3/h5-7,11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5701 kcal/mol

Physical Properties
Molecular Weight: 245.299 g/mol	logS: -1.65083	SlogP: 1.002	Reactive groups: 0

Topological Properties
Globularity: 0.0970709	Sterimol/B1: 2.39088	Sterimol/B2: 4.29762	Sterimol/B3: 5.16905
Sterimol/B4: 5.31893	Sterimol/L: 13.5395

Surface and Volume Properties
Accessible surface: 438.333	Positive charged surface: 300.648	Negative charged surface: 137.685	Volume: 217.875
Hydrophobic surface: 322.352	Hydrophilic surface: 115.981

Pharmacophoric Properties
Hydrogen bond donors: 1	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.