MMsINC Database Search


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MMsINC code: MMs01229222

Type: Neutral
Formula: C₈H₉NO₃S

SMILES:

S(=O)(=O)(NC(=O)C)c1ccccc1

InChI:

InChI=1/C8H9NO3S/c1-7(10)9-13(11,12)8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.0668 kcal/mol

Physical Properties
Molecular Weight: 199.23 g/mol	logS: -1.81742	SlogP: 0.5114	Reactive groups: 0

Topological Properties
Globularity: 0.176599	Sterimol/B1: 2.5061	Sterimol/B2: 3.09347	Sterimol/B3: 5.07664
Sterimol/B4: 5.23614	Sterimol/L: 11.2708

Surface and Volume Properties
Accessible surface: 367.698	Positive charged surface: 183.067	Negative charged surface: 184.631	Volume: 171.125
Hydrophobic surface: 259.602	Hydrophilic surface: 108.096

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01229223
ENAMINE-ZINC00374276