MMsINC Database Search


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MMsINC code: MMs00042650

Type: Neutral
Formula: C₁₀H₉NO₄S

SMILES:

S(=O)(=O)(CC#N)c1ccccc1C(OC)=O

InChI:

InChI=1/C10H9NO4S/c1-15-10(12)8-4-2-3-5-9(8)16(13,14)7-6-11/h2-5H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1013 kcal/mol

Physical Properties
Molecular Weight: 239.251 g/mol	logS: -2.28467	SlogP: 0.770484	Reactive groups: 0

Topological Properties
Globularity: 0.0936346	Sterimol/B1: 2.51506	Sterimol/B2: 3.17773	Sterimol/B3: 3.5253
Sterimol/B4: 8.34976	Sterimol/L: 10.6922

Surface and Volume Properties
Accessible surface: 414.82	Positive charged surface: 232.619	Negative charged surface: 182.201	Volume: 200.875
Hydrophobic surface: 267.102	Hydrophilic surface: 147.718

Pharmacophoric Properties
Hydrogen bond donors: 0	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.