MMsINC Database Search


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MMsINC code: MMs00343828

Type: Neutral
Formula: C₁₃H₁₉NO₄S

SMILES:

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

InChI:

InChI=1/C13H19NO4S/c1-3-4-10(2)14-19(15,16)11-5-6-12-13(9-11)18-8-7-17-12/h5-6,9-10,14H,3-4,7-8H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4687 kcal/mol

Physical Properties
Molecular Weight: 285.364 g/mol	logS: -2.84387	SlogP: 1.9247	Reactive groups: 0

Topological Properties
Globularity: 0.0769219	Sterimol/B1: 3.43317	Sterimol/B2: 3.78321	Sterimol/B3: 4.04749
Sterimol/B4: 5.67915	Sterimol/L: 15.5805

Surface and Volume Properties
Accessible surface: 503.689	Positive charged surface: 339.626	Negative charged surface: 164.063	Volume: 260.25
Hydrophobic surface: 368.16	Hydrophilic surface: 135.529

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.