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PUBCHEM-ZINC02037333

MMsINC code: MMs02861867

Type: Neutral
Formula: C₆H₇NO₂S

SMILES:

s1cnc(C)c1CC(O)=O

InChI:

InChI=1/C6H7NO2S/c1-4-5(2-6(8)9)10-3-7-4/h3H,2H2,1H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0351 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 157.193 g/mol	logS: -0.75169	SlogP: 1.07859	Reactive groups: 0

Topological Properties
Globularity: 0.151925	Sterimol/B1: 1.97152	Sterimol/B2: 3.12102	Sterimol/B3: 3.1315
Sterimol/B4: 6.13798	Sterimol/L: 10.1853

Surface and Volume Properties
Accessible surface: 320.839	Positive charged surface: 190.675	Negative charged surface: 130.164	Volume: 136.125
Hydrophobic surface: 184.126	Hydrophilic surface: 136.713

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

MMs02861868
PUBCHEM-ZINC02037333