MMsINC Database Search


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MMsINC code: MMs00020516

Type: Neutral
Formula: C₉H₉NO₂S

SMILES:

S=C=Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C9H9NO2S/c1-11-8-4-3-7(10-6-13)5-9(8)12-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8767 kcal/mol

Physical Properties
Molecular Weight: 195.242 g/mol	logS: -2.66923	SlogP: 2.4381	Reactive groups: 1

Topological Properties
Globularity: 0.0302019	Sterimol/B1: 2.37342	Sterimol/B2: 2.3787	Sterimol/B3: 5.14699
Sterimol/B4: 6.57206	Sterimol/L: 11.9077

Surface and Volume Properties
Accessible surface: 394.505	Positive charged surface: 248.205	Negative charged surface: 146.3	Volume: 182.75
Hydrophobic surface: 261.093	Hydrophilic surface: 133.412

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.