MMsINC Database Search


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MMsINC code: MMs01751425

Type: Neutral
Formula: C₁₀H₇NO₂S

SMILES:

s1cnc(C(O)=O)c1-c1ccccc1

InChI:

InChI=1/C10H7NO2S/c12-10(13)8-9(14-6-11-8)7-4-2-1-3-5-7/h1-6H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5422 kcal/mol

Physical Properties
Molecular Weight: 205.237 g/mol	logS: -2.77201	SlogP: 2.5083	Reactive groups: 0

Topological Properties
Globularity: 0.09947	Sterimol/B1: 2.79972	Sterimol/B2: 2.92237	Sterimol/B3: 4.3655
Sterimol/B4: 4.61427	Sterimol/L: 11.3641

Surface and Volume Properties
Accessible surface: 379.283	Positive charged surface: 205.204	Negative charged surface: 174.08	Volume: 178.75
Hydrophobic surface: 251.001	Hydrophilic surface: 128.282

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01751426
IBS-ZINC00542852