MMsINC Database Search


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MMsINC code: MMs02952702

Type: Ionized
Formula: C₁₂H₁₆NO₅S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5282 kcal/mol

Physical Properties
Molecular Weight: 286.328 g/mol	logS: -2.40624	SlogP: -0.23588	Reactive groups: 0

Topological Properties
Globularity: 0.168661	Sterimol/B1: 3.42783	Sterimol/B2: 3.85535	Sterimol/B3: 4.30252
Sterimol/B4: 7.35324	Sterimol/L: 11.667

Surface and Volume Properties
Accessible surface: 455.459	Positive charged surface: 279.572	Negative charged surface: 175.887	Volume: 255.625
Hydrophobic surface: 323.642	Hydrophilic surface: 131.817

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02952701
PUBCHEM-ZINC02882010