MMsINC Database Search


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MMsINC code: MMs02263982

Type: Neutral
Formula: C₁₀H₉NO₂S

SMILES:

s1c2c(nc1CC(OC)=O)cccc2

InChI:

InChI=1/C10H9NO2S/c1-13-10(12)6-9-11-7-4-2-3-5-8(7)14-9/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8638 kcal/mol

Physical Properties
Molecular Weight: 207.253 g/mol	logS: -2.34501	SlogP: 2.01177	Reactive groups: 1

Topological Properties
Globularity: 0.0736657	Sterimol/B1: 2.1959	Sterimol/B2: 3.65492	Sterimol/B3: 4.23548
Sterimol/B4: 4.39379	Sterimol/L: 13.9886

Surface and Volume Properties
Accessible surface: 410.818	Positive charged surface: 255.696	Negative charged surface: 155.122	Volume: 186
Hydrophobic surface: 349.358	Hydrophilic surface: 61.46

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.