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MMsINC code: MMs02863372

Type: Neutral
Formula: C₈H₁₁NO₄S

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)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7718 kcal/mol

Physical Properties
Molecular Weight: 217.245 g/mol	logS: -1.00146	SlogP: 0.0701	Reactive groups: 0

Topological Properties
Globularity: 0.100836	Sterimol/B1: 2.92263	Sterimol/B2: 3.77158	Sterimol/B3: 3.88776
Sterimol/B4: 4.83365	Sterimol/L: 12.9277

Surface and Volume Properties
Accessible surface: 396.671	Positive charged surface: 237.005	Negative charged surface: 159.666	Volume: 180.75
Hydrophobic surface: 223.617	Hydrophilic surface: 173.054

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02863373
PUBCHEM-ZINC02042068