MMsINC Database Search


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MMsINC code: MMs01973875

Type: Neutral
Formula: C₁₀H₉NO₂S

SMILES:

S1CC(=O)N(C(=O)C1)c1ccccc1

InChI:

InChI=1/C10H9NO2S/c12-9-6-14-7-10(13)11(9)8-4-2-1-3-5-8/h1-5H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1109 kcal/mol

Physical Properties
Molecular Weight: 207.253 g/mol	logS: -3.00901	SlogP: 1.293	Reactive groups: 0

Topological Properties
Globularity: 0.187457	Sterimol/B1: 3.61615	Sterimol/B2: 3.64035	Sterimol/B3: 3.92064
Sterimol/B4: 3.92141	Sterimol/L: 11.7721

Surface and Volume Properties
Accessible surface: 384.508	Positive charged surface: 212.667	Negative charged surface: 171.841	Volume: 186
Hydrophobic surface: 275.846	Hydrophilic surface: 108.662

Pharmacophoric Properties
Hydrogen bond donors: 0	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.