MMsINC Database Search


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MMsINC code: MMs01073275

Type: Neutral
Formula: C₈H₇NO₂S

SMILES:

s1c2cc(O)c(O)cc2nc1C

InChI:

InChI=1/C8H7NO2S/c1-4-9-5-2-6(10)7(11)3-8(5)12-4/h2-3,10-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4119 kcal/mol

Physical Properties
Molecular Weight: 181.215 g/mol	logS: -1.33838	SlogP: 2.01592	Reactive groups: 0

Topological Properties
Globularity: 0.0181498	Sterimol/B1: 2.11678	Sterimol/B2: 2.49538	Sterimol/B3: 3.77635
Sterimol/B4: 4.10453	Sterimol/L: 11.2122

Surface and Volume Properties
Accessible surface: 356.356	Positive charged surface: 200.408	Negative charged surface: 155.948	Volume: 155
Hydrophobic surface: 235.857	Hydrophilic surface: 120.499

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: no related molecules available.