MMsINC Database Search


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MMsINC code: MMs02903211

Type: Neutral
Formula: C₁₃H₁₉NO₄S

SMILES:

S(=O)(=O)(N(CCCC)CC(O)=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.296 kcal/mol

Physical Properties
Molecular Weight: 285.364 g/mol	logS: -2.8124	SlogP: 1.87042	Reactive groups: 0

Topological Properties
Globularity: 0.144845	Sterimol/B1: 2.49322	Sterimol/B2: 2.54521	Sterimol/B3: 5.23892
Sterimol/B4: 8.77695	Sterimol/L: 13.3462

Surface and Volume Properties
Accessible surface: 503.121	Positive charged surface: 301.876	Negative charged surface: 201.244	Volume: 264.75
Hydrophobic surface: 335.036	Hydrophilic surface: 168.085

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02903212
PUBCHEM-ZINC02572936