MMsINC Database Search


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MMsINC code: MMs00101599

Type: Neutral
Formula: C₁₀H₁₁NO₂S

SMILES:

S1C(NCC1C(O)=O)c1ccccc1

InChI:

InChI=1/C10H11NO2S/c12-10(13)8-6-11-9(14-8)7-4-2-1-3-5-7/h1-5,8-9,11H,6H2,(H,12,13)/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8213 kcal/mol

Physical Properties
Molecular Weight: 209.269 g/mol	logS: -2.14267	SlogP: 1.5703	Reactive groups: 0

Topological Properties
Globularity: 0.0930977	Sterimol/B1: 2.80565	Sterimol/B2: 3.5198	Sterimol/B3: 3.66388
Sterimol/B4: 3.77236	Sterimol/L: 13.2943

Surface and Volume Properties
Accessible surface: 404.796	Positive charged surface: 233.505	Negative charged surface: 171.291	Volume: 192.625
Hydrophobic surface: 254.67	Hydrophilic surface: 150.126

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

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

MMs00101600
ASINEX-ZINC00259860