MMsINC Database Search


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MMsINC code: MMs02994637

Type: Neutral
Formula: C₁₀H₉NO₂S

SMILES:

s1c2c(nc1COC(=O)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0825 kcal/mol

Physical Properties
Molecular Weight: 207.253 g/mol	logS: -2.2909	SlogP: 2.6258	Reactive groups: 0

Topological Properties
Globularity: 0.0659996	Sterimol/B1: 2.37705	Sterimol/B2: 3.66723	Sterimol/B3: 4.21674
Sterimol/B4: 4.36389	Sterimol/L: 14.0129

Surface and Volume Properties
Accessible surface: 412.329	Positive charged surface: 223.255	Negative charged surface: 189.075	Volume: 188.875
Hydrophobic surface: 334.43	Hydrophilic surface: 77.899

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.