MMsINC Database Search


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MMsINC code: MMs02952701

Type: Neutral
Formula: C₁₂H₁₇NO₅S

SMILES:

S(=O)(=O)(N(CC(O)=O)CC)c1cc(ccc1OC)C

InChI:

InChI=1/C12H17NO5S/c1-4-13(8-12(14)15)19(16,17)11-7-9(2)5-6-10(11)18-3/h5-7H,4,8H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6288 kcal/mol

Physical Properties
Molecular Weight: 287.336 g/mol	logS: -2.14579	SlogP: 1.09882	Reactive groups: 0

Topological Properties
Globularity: 0.130194	Sterimol/B1: 2.32369	Sterimol/B2: 2.93904	Sterimol/B3: 4.48696
Sterimol/B4: 7.834	Sterimol/L: 11.87

Surface and Volume Properties
Accessible surface: 464.788	Positive charged surface: 299.918	Negative charged surface: 164.87	Volume: 255.75
Hydrophobic surface: 322.965	Hydrophilic surface: 141.823

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

MMs02952702
PUBCHEM-ZINC02882010