MMsINC Database Search


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MMsINC code: MMs01535549

Type: Neutral
Formula: C₁₁H₉NO₂S

SMILES:

s1c(C(O)=O)c(nc1C)-c1ccccc1

InChI:

InChI=1/C11H9NO2S/c1-7-12-9(10(15-7)11(13)14)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5766 kcal/mol

Physical Properties
Molecular Weight: 219.264 g/mol	logS: -2.7643	SlogP: 2.81672	Reactive groups: 0

Topological Properties
Globularity: 0.0674394	Sterimol/B1: 2.58962	Sterimol/B2: 2.82394	Sterimol/B3: 3.03654
Sterimol/B4: 7.0318	Sterimol/L: 12.372

Surface and Volume Properties
Accessible surface: 413.347	Positive charged surface: 218.656	Negative charged surface: 194.692	Volume: 197.5
Hydrophobic surface: 323.252	Hydrophilic surface: 90.095

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

MMs01535550
ENAMINE-ZINC04218573