MMsINC Database Search


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MMsINC code: MMs03235529

Type: Neutral
Formula: C₈H₁₁NO₂S

SMILES:

SCc1c([O-])c([nH+]cc1CO)C

InChI:

InChI=1/C8H11NO2S/c1-5-8(11)7(4-12)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8892 kcal/mol

Physical Properties
Molecular Weight: 185.247 g/mol	logS: -1.04728	SlogP: 1.40782	Reactive groups: 1

Topological Properties
Globularity: 0.0638765	Sterimol/B1: 2.57196	Sterimol/B2: 3.40807	Sterimol/B3: 4.41777
Sterimol/B4: 4.45331	Sterimol/L: 9.95771

Surface and Volume Properties
Accessible surface: 367.812	Positive charged surface: 243.095	Negative charged surface: 124.717	Volume: 172
Hydrophobic surface: 187.162	Hydrophilic surface: 180.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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.