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NCID-ZINC01593155

MMsINC code: MMs02247487

Type: Neutral
Formula: C₇H₈O₃S

SMILES:

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

InChI:

InChI=1/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1028 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 172.204 g/mol	logS: -1.37899	SlogP: 0.7751	Reactive groups: 0

Topological Properties
Globularity: 0.102954	Sterimol/B1: 2.75465	Sterimol/B2: 3.29714	Sterimol/B3: 3.61748
Sterimol/B4: 3.61791	Sterimol/L: 11.0943

Surface and Volume Properties
Accessible surface: 335.604	Positive charged surface: 166.844	Negative charged surface: 168.76	Volume: 145.875
Hydrophobic surface: 219.967	Hydrophilic surface: 115.637

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02247488
NCID-ZINC01593155