MMsINC Database Search


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MMsINC code: MMs00396634

Type: Neutral
Formula: C₁₂H₁₃NO₂S

SMILES:

S(C(CC)C(O)=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H13NO2S/c1-2-10(12(14)15)16-11-7-13-9-6-4-3-5-8(9)11/h3-7,10,13H,2H2,1H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7941 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -3.221	SlogP: 3.1232	Reactive groups: 0

Topological Properties
Globularity: 0.0787013	Sterimol/B1: 2.21764	Sterimol/B2: 2.45939	Sterimol/B3: 4.69654
Sterimol/B4: 6.11417	Sterimol/L: 13.3314

Surface and Volume Properties
Accessible surface: 447.881	Positive charged surface: 250.047	Negative charged surface: 191.924	Volume: 222.625
Hydrophobic surface: 284.67	Hydrophilic surface: 163.211

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00396635
ASINEX-ZINC04892988