MMsINC Database Search


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MMsINC code: MMs00137524

Type: Neutral
Formula: C₁₃H₁₃NO₂S

SMILES:

s1c(ccc1C)CNc1cc(ccc1)C(O)=O

InChI:

InChI=1/C13H13NO2S/c1-9-5-6-12(17-9)8-14-11-4-2-3-10(7-11)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9634 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -3.0387	SlogP: 3.63322	Reactive groups: 0

Topological Properties
Globularity: 0.0385778	Sterimol/B1: 2.81772	Sterimol/B2: 3.65586	Sterimol/B3: 4.31943
Sterimol/B4: 5.19512	Sterimol/L: 16.0092

Surface and Volume Properties
Accessible surface: 479.843	Positive charged surface: 264.787	Negative charged surface: 215.056	Volume: 232.875
Hydrophobic surface: 364.628	Hydrophilic surface: 115.215

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

MMs00137525
ASINEX-ZINC00502908