MMsINC Database Search


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MMsINC code: MMs03836391

Type: Neutral
Formula: C₁₄H₂₃NO₄S

SMILES:

S(=O)(=O)(NC(COC)C)c1ccc(OCCCC)cc1

InChI:

InChI=1/C14H23NO4S/c1-4-5-10-19-13-6-8-14(9-7-13)20(16,17)15-12(2)11-18-3/h6-9,12,15H,4-5,10-11H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.963 kcal/mol

Physical Properties
Molecular Weight: 301.407 g/mol	logS: -2.78729	SlogP: 2.1787	Reactive groups: 0

Topological Properties
Globularity: 0.0862406	Sterimol/B1: 3.65514	Sterimol/B2: 3.86753	Sterimol/B3: 4.4915
Sterimol/B4: 6.37354	Sterimol/L: 17.3354

Surface and Volume Properties
Accessible surface: 578.104	Positive charged surface: 406.836	Negative charged surface: 171.268	Volume: 292.25
Hydrophobic surface: 452.321	Hydrophilic surface: 125.783

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.