MMsINC Database Search


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MMsINC code: MMs02940850

Type: Tautomer
Formula: C₁₄H₁₁NO₃S

SMILES:

s1cccc1C(=O)\C=C/Nc1ccccc1C(O)=O

InChI:

InChI=1/C14H11NO3S/c16-12(13-6-3-9-19-13)7-8-15-11-5-2-1-4-10(11)14(17)18/h1-9,15H,(H,17,18)/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2692 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -3.32923	SlogP: 3.2548	Reactive groups: 1

Topological Properties
Globularity: 0.000630141	Sterimol/B1: 2.14688	Sterimol/B2: 2.313	Sterimol/B3: 3.60937
Sterimol/B4: 5.86451	Sterimol/L: 15.888

Surface and Volume Properties
Accessible surface: 481.228	Positive charged surface: 230.352	Negative charged surface: 250.876	Volume: 242.625
Hydrophobic surface: 376.325	Hydrophilic surface: 104.903

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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Parent related molecule:

MMs02940849
PUBCHEM-ZINC02855617