MMsINC Database Search


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MMsINC code: MMs02931180

Type: Neutral
Formula: C₁₂H₁₉NO₄S

SMILES:

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

InChI:

InChI=1/C12H19NO4S/c1-3-17-10-4-9-13-18(14,15)12-7-5-11(16-2)6-8-12/h5-8,13H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4604 kcal/mol

Physical Properties
Molecular Weight: 273.353 g/mol	logS: -1.94486	SlogP: 1.4001	Reactive groups: 0

Topological Properties
Globularity: 0.0566473	Sterimol/B1: 3.13478	Sterimol/B2: 3.72848	Sterimol/B3: 4.44268
Sterimol/B4: 6.74723	Sterimol/L: 16.1633

Surface and Volume Properties
Accessible surface: 529.784	Positive charged surface: 370.56	Negative charged surface: 159.224	Volume: 256.25
Hydrophobic surface: 407.299	Hydrophilic surface: 122.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.