MMsINC Database Search


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MMsINC code: MMs03394946

Type: Neutral
Formula: C₁₂H₁₁NO₂S

SMILES:

s1ccc(CC(O)=O)c1-c1ccccc1N

InChI:

InChI=1/C12H11NO2S/c13-10-4-2-1-3-9(10)12-8(5-6-16-12)7-11(14)15/h1-6H,7,13H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7023 kcal/mol

Physical Properties
Molecular Weight: 233.291 g/mol	logS: -3.18556	SlogP: 2.62437	Reactive groups: 0

Topological Properties
Globularity: 0.277164	Sterimol/B1: 2.25532	Sterimol/B2: 3.93758	Sterimol/B3: 5.17924
Sterimol/B4: 5.57483	Sterimol/L: 11.3071

Surface and Volume Properties
Accessible surface: 415.144	Positive charged surface: 225.951	Negative charged surface: 189.193	Volume: 212.375
Hydrophobic surface: 287.974	Hydrophilic surface: 127.17

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03394947
PUBCHEM-ZINC05813876