MMsINC Database Search


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MMsINC code: MMs00107827

Type: Neutral
Formula: C₈H₉NO₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(O)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7557 kcal/mol

Physical Properties
Molecular Weight: 215.229 g/mol	logS: -1.19226	SlogP: 0.7563	Reactive groups: 0

Topological Properties
Globularity: 0.163753	Sterimol/B1: 1.969	Sterimol/B2: 4.20401	Sterimol/B3: 4.59919
Sterimol/B4: 4.99734	Sterimol/L: 9.91446

Surface and Volume Properties
Accessible surface: 374.01	Positive charged surface: 191.234	Negative charged surface: 182.776	Volume: 176
Hydrophobic surface: 208.081	Hydrophilic surface: 165.929

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

MMs00107828
ASINEX-ZINC00283105