MMsINC Database Search


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MMsINC code: MMs00328916

Type: Neutral
Formula: C₁₂H₁₁NO₂S

SMILES:

s1c(C(O)=O)c(nc1Cc1ccccc1)C

InChI:

InChI=1/C12H11NO2S/c1-8-11(12(14)15)16-10(13-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.844 kcal/mol

Physical Properties
Molecular Weight: 233.291 g/mol	logS: -2.32497	SlogP: 2.74049	Reactive groups: 0

Topological Properties
Globularity: 0.123301	Sterimol/B1: 2.39233	Sterimol/B2: 3.0598	Sterimol/B3: 4.33267
Sterimol/B4: 6.09535	Sterimol/L: 12.655

Surface and Volume Properties
Accessible surface: 443.155	Positive charged surface: 249.61	Negative charged surface: 193.545	Volume: 215.25
Hydrophobic surface: 345.587	Hydrophilic surface: 97.568

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

MMs00328917
ASINEX-ZINC04384287