MMsINC Database Search


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MMsINC code: MMs02106262

Type: Neutral
Formula: C₇H₅NO₄S

SMILES:

S1(=O)(=O)NC(=O)c2c1cccc2O

InChI:

InChI=1/C7H5NO4S/c9-4-2-1-3-5-6(4)7(10)8-13(5,11)12/h1-3,9H,(H,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.53531 kcal/mol

Physical Properties
Molecular Weight: 199.186 g/mol	logS: -1.57051	SlogP: -0.1757	Reactive groups: 0

Topological Properties
Globularity: 0.0507192	Sterimol/B1: 2.95504	Sterimol/B2: 3.02491	Sterimol/B3: 3.17131
Sterimol/B4: 5.48438	Sterimol/L: 9.5001

Surface and Volume Properties
Accessible surface: 337.852	Positive charged surface: 154.399	Negative charged surface: 183.453	Volume: 145.75
Hydrophobic surface: 135.044	Hydrophilic surface: 202.808

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.