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PUBCHEM-ZINC00335012

MMsINC code: MMs02657544

Type: Neutral
Formula: C₇H₇NO₂S

SMILES:

S(C)c1cc(cnc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1886 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.204 g/mol	logS: -1.11754	SlogP: 1.5017	Reactive groups: 0

Topological Properties
Globularity: 0.0115808	Sterimol/B1: 2.37486	Sterimol/B2: 2.37513	Sterimol/B3: 3.35638
Sterimol/B4: 3.9334	Sterimol/L: 12.2087

Surface and Volume Properties
Accessible surface: 340.149	Positive charged surface: 198.266	Negative charged surface: 141.882	Volume: 150.25
Hydrophobic surface: 185.064	Hydrophilic surface: 155.085

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

MMs02657545
PUBCHEM-ZINC00335012