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PUBCHEM-ZINC00335029

MMsINC code: MMs02657554

Type: Neutral
Formula: C₇H₇NO₂S

SMILES:

S(C)c1ncc(cc1)C(O)=O

InChI:

InChI=1/C7H7NO2S/c1-11-6-3-2-5(4-8-6)7(9)10/h2-4H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2568 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.204 g/mol	logS: -1.4288	SlogP: 1.5017	Reactive groups: 0

Topological Properties
Globularity: 0.0126694	Sterimol/B1: 2.37462	Sterimol/B2: 2.37578	Sterimol/B3: 2.78587
Sterimol/B4: 4.87671	Sterimol/L: 11.6897

Surface and Volume Properties
Accessible surface: 346.189	Positive charged surface: 196.977	Negative charged surface: 149.212	Volume: 149.625
Hydrophobic surface: 194.997	Hydrophilic surface: 151.192

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

MMs02657555
PUBCHEM-ZINC00335029