MMsINC Database Search


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MMsINC code: MMs02237398

Type: Neutral
Formula: C₁₀H₁₁NO₂S

SMILES:

S(CC(=O)c1ccccc1)CC(=O)N

InChI:

InChI=1/C10H11NO2S/c11-10(13)7-14-6-9(12)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9951 kcal/mol

Physical Properties
Molecular Weight: 209.269 g/mol	logS: -2.96023	SlogP: 1.0878	Reactive groups: 0

Topological Properties
Globularity: 0.00905646	Sterimol/B1: 2.37343	Sterimol/B2: 2.37666	Sterimol/B3: 3.40555
Sterimol/B4: 4.55095	Sterimol/L: 15.0769

Surface and Volume Properties
Accessible surface: 423.187	Positive charged surface: 239.962	Negative charged surface: 183.225	Volume: 197.75
Hydrophobic surface: 249.388	Hydrophilic surface: 173.799

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.