MMsINC Database Search


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MMsINC code: MMs00103406

Type: Neutral
Formula: C₁₄H₂₁NO₄S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1cc(OC)ccc1OC

InChI:

InChI=1/C14H21NO4S/c1-18-12-7-8-13(19-2)14(11-12)20(16,17)15-9-5-3-4-6-10-15/h7-8,11H,3-6,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3371 kcal/mol

Physical Properties
Molecular Weight: 299.391 g/mol	logS: -2.35512	SlogP: 2.2685	Reactive groups: 0

Topological Properties
Globularity: 0.0688632	Sterimol/B1: 2.59615	Sterimol/B2: 2.90533	Sterimol/B3: 4.45484
Sterimol/B4: 7.32016	Sterimol/L: 14.4712

Surface and Volume Properties
Accessible surface: 505.644	Positive charged surface: 374.938	Negative charged surface: 130.705	Volume: 277.5
Hydrophobic surface: 448.498	Hydrophilic surface: 57.146

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.