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MMsINC code: MMs02863373

Type: Ionized
Formula: C₈H₁₀NO₄S-

SMILES:

S(=O)(=O)([O-])C(N)c1ccc(OC)cc1

InChI:

InChI=1/C8H11NO4S/c1-13-7-4-2-6(3-5-7)8(9)14(10,11)12/h2-5,8H,9H2,1H3,(H,10,11,12)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.626 kcal/mol

Physical Properties
Molecular Weight: 216.237 g/mol	logS: -1.07298	SlogP: 0.2932	Reactive groups: 0

Topological Properties
Globularity: 0.12084	Sterimol/B1: 3.21501	Sterimol/B2: 3.74353	Sterimol/B3: 3.99986
Sterimol/B4: 4.57946	Sterimol/L: 12.9379

Surface and Volume Properties
Accessible surface: 393.816	Positive charged surface: 212.777	Negative charged surface: 181.039	Volume: 180.875
Hydrophobic surface: 223.745	Hydrophilic surface: 170.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs02863372
PUBCHEM-ZINC02042068