MMsINC Database Search


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MMsINC code: MMs00097606

Type: Neutral
Formula: C₁₃H₁₉NO₃S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1ccc(OC)cc1

InChI:

InChI=1/C13H19NO3S/c1-17-12-7-9-13(10-8-12)18(15,16)14-11-5-3-2-4-6-11/h7-11,14H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4356 kcal/mol

Physical Properties
Molecular Weight: 269.365 g/mol	logS: -2.74438	SlogP: 2.3062	Reactive groups: 0

Topological Properties
Globularity: 0.132874	Sterimol/B1: 2.15982	Sterimol/B2: 3.77264	Sterimol/B3: 3.80884
Sterimol/B4: 7.48959	Sterimol/L: 13.5442

Surface and Volume Properties
Accessible surface: 481.191	Positive charged surface: 325.777	Negative charged surface: 155.414	Volume: 251.625
Hydrophobic surface: 395.709	Hydrophilic surface: 85.482

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.