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MAYBRIDGE-ZINC01843130

MMsINC code: MMs02158144

Type: Neutral
Formula: C₆H₇NO₃S

SMILES:

S(O)(=O)(=O)c1cnccc1C

InChI:

InChI=1/C6H7NO3S/c1-5-2-3-7-4-6(5)11(8,9)10/h2-4H,1H3,(H,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6954 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 173.192 g/mol	logS: -0.33728	SlogP: 0.07102	Reactive groups: 0

Topological Properties
Globularity: 0.07221	Sterimol/B1: 2.0314	Sterimol/B2: 2.51089	Sterimol/B3: 3.33647
Sterimol/B4: 6.01443	Sterimol/L: 9.85433

Surface and Volume Properties
Accessible surface: 321.998	Positive charged surface: 184.083	Negative charged surface: 137.915	Volume: 138.25
Hydrophobic surface: 195.811	Hydrophilic surface: 126.187

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02158145
MAYBRIDGE-ZINC01843130