MMsINC Database Search


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MMsINC code: MMs02568220

Type: Neutral
Formula: C₁₃H₁₁NO₄S

SMILES:

S(=O)(=O)(NC(Oc1ccccc1)=O)c1ccccc1

InChI:

InChI=1/C13H11NO4S/c15-13(18-11-7-3-1-4-8-11)14-19(16,17)12-9-5-2-6-10-12/h1-10H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.10926 kcal/mol

Physical Properties
Molecular Weight: 277.3 g/mol	logS: -3.61921	SlogP: 2.1639	Reactive groups: 0

Topological Properties
Globularity: 0.112484	Sterimol/B1: 3.32132	Sterimol/B2: 3.40859	Sterimol/B3: 3.85399
Sterimol/B4: 5.85421	Sterimol/L: 13.5343

Surface and Volume Properties
Accessible surface: 483.598	Positive charged surface: 241.202	Negative charged surface: 242.396	Volume: 237.375
Hydrophobic surface: 369.631	Hydrophilic surface: 113.967

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: no related molecules available.