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CHEMSTAR-ZINC00097572

MMsINC code: MMs01072870

Type: Neutral
Formula: C₉H₈O₂S

SMILES:

S=C(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C9H8O2S/c10-9(11)8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1215 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 180.227 g/mol	logS: -3.00038	SlogP: 1.68357	Reactive groups: 0

Topological Properties
Globularity: 0.0991881	Sterimol/B1: 3.35352	Sterimol/B2: 3.61746	Sterimol/B3: 3.61817
Sterimol/B4: 3.74049	Sterimol/L: 12.031

Surface and Volume Properties
Accessible surface: 362.313	Positive charged surface: 186.955	Negative charged surface: 175.358	Volume: 167.75
Hydrophobic surface: 212.073	Hydrophilic surface: 150.24

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

MMs01072871
CHEMSTAR-ZINC00097572