MMsINC Database Search


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MMsINC code: MMs01535693

Type: Neutral
Formula: C₈H₉NO₄S

SMILES:

S(=O)(=O)(N)c1cc(C(O)=O)c(cc1)C

InChI:

InChI=1/C8H9NO4S/c1-5-2-3-6(14(9,12)13)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)(H2,9,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0665 kcal/mol

Physical Properties
Molecular Weight: 215.229 g/mol	logS: -2.05481	SlogP: 0.34062	Reactive groups: 0

Topological Properties
Globularity: 0.0701382	Sterimol/B1: 2.84296	Sterimol/B2: 3.18133	Sterimol/B3: 3.20499
Sterimol/B4: 6.01768	Sterimol/L: 10.8214

Surface and Volume Properties
Accessible surface: 377.61	Positive charged surface: 199.492	Negative charged surface: 178.118	Volume: 173.625
Hydrophobic surface: 162.792	Hydrophilic surface: 214.818

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01535694
ENAMINE-ZINC04218691