MMsINC Database Search


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MMsINC code: MMs02821740

Type: Neutral
Formula: C₉H₇NO₄S

SMILES:

S(Oc1c2ncccc2ccc1)(O)(=O)=O

InChI:

InChI=1/C9H7NO4S/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5877 kcal/mol

Physical Properties
Molecular Weight: 225.224 g/mol	logS: -2.15627	SlogP: 0.8507	Reactive groups: 0

Topological Properties
Globularity: 0.0616373	Sterimol/B1: 2.5326	Sterimol/B2: 2.67934	Sterimol/B3: 3.11132
Sterimol/B4: 6.98813	Sterimol/L: 10.8756

Surface and Volume Properties
Accessible surface: 375.986	Positive charged surface: 188.064	Negative charged surface: 182.386	Volume: 176.125
Hydrophobic surface: 238.431	Hydrophilic surface: 137.555

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02821741
PUBCHEM-ZINC01841401