MMsINC Database Search


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MMsINC code: MMs00045054

Type: Neutral
Formula: C₁₀H₇NO₂S

SMILES:

s1cccc1-c1cc(cnc1)C(O)=O

InChI:

InChI=1/C10H7NO2S/c12-10(13)8-4-7(5-11-6-8)9-2-1-3-14-9/h1-6H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8684 kcal/mol

Physical Properties
Molecular Weight: 205.237 g/mol	logS: -2.14507	SlogP: 2.5083	Reactive groups: 0

Topological Properties
Globularity: 5.94999e-07	Sterimol/B1: 2.18338	Sterimol/B2: 2.18662	Sterimol/B3: 3.98562
Sterimol/B4: 4.03312	Sterimol/L: 12.9373

Surface and Volume Properties
Accessible surface: 379.584	Positive charged surface: 198.196	Negative charged surface: 181.388	Volume: 181.375
Hydrophobic surface: 267.012	Hydrophilic surface: 112.572

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00045055
APOLLO-ZINC00158696