MMsINC Database Search


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MMsINC code: MMs00288632

Type: Ionized
Formula: C₁₀H₁₂NO₅S-

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1OC)C(=O)[O-]

InChI:

InChI=1/C10H13NO5S/c1-11(2)17(14,15)9-6-7(10(12)13)4-5-8(9)16-3/h4-6H,1-3H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9396 kcal/mol

Physical Properties
Molecular Weight: 258.274 g/mol	logS: -1.57867	SlogP: -0.691	Reactive groups: 0

Topological Properties
Globularity: 0.173989	Sterimol/B1: 2.1908	Sterimol/B2: 4.46987	Sterimol/B3: 4.72215
Sterimol/B4: 5.58851	Sterimol/L: 11.7271

Surface and Volume Properties
Accessible surface: 431.075	Positive charged surface: 263.757	Negative charged surface: 167.318	Volume: 220.25
Hydrophobic surface: 277.471	Hydrophilic surface: 153.604

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:

MMs00288631
ASINEX-ZINC03374975