MMsINC Database Search


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MMsINC code: MMs00354974

Type: Neutral
Formula: C₁₁H₁₅NO₅S

SMILES:

S(=O)(=O)(NCC(OCC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C11H15NO5S/c1-3-17-11(13)8-12-18(14,15)10-6-4-9(16-2)5-7-10/h4-7,12H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4954 kcal/mol

Physical Properties
Molecular Weight: 273.309 g/mol	logS: -2.00862	SlogP: 0.5366	Reactive groups: 1

Topological Properties
Globularity: 0.0648956	Sterimol/B1: 2.53133	Sterimol/B2: 3.47952	Sterimol/B3: 4.14576
Sterimol/B4: 7.43315	Sterimol/L: 15.4648

Surface and Volume Properties
Accessible surface: 499.498	Positive charged surface: 318.724	Negative charged surface: 180.773	Volume: 239.25
Hydrophobic surface: 337.3	Hydrophilic surface: 162.198

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.