MMsINC Database Search


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MMsINC code: MMs01362459

Type: Neutral
Formula: C₁₁H₁₅NO₅S

SMILES:

S(=O)(=O)(NCCC(O)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C11H15NO5S/c1-2-17-9-3-5-10(6-4-9)18(15,16)12-8-7-11(13)14/h3-6,12H,2,7-8H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.89001 kcal/mol

Physical Properties
Molecular Weight: 273.309 g/mol	logS: -1.47821	SlogP: 0.8383	Reactive groups: 0

Topological Properties
Globularity: 0.0685257	Sterimol/B1: 2.98425	Sterimol/B2: 3.50722	Sterimol/B3: 4.30017
Sterimol/B4: 6.75078	Sterimol/L: 15.0076

Surface and Volume Properties
Accessible surface: 498.586	Positive charged surface: 295.51	Negative charged surface: 203.076	Volume: 237.375
Hydrophobic surface: 286.15	Hydrophilic surface: 212.436

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01362460
ENAMINE-ZINC03308334