MMsINC Database Search


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MMsINC code: MMs01219144

Type: Neutral
Formula: C₁₀H₁₃NO₂S₂

SMILES:

S1CC(=O)N(CCO)C1c1sccc1C

InChI:

InChI=1/C10H13NO2S2/c1-7-2-5-14-9(7)10-11(3-4-12)8(13)6-15-10/h2,5,10,12H,3-4,6H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5391 kcal/mol

Physical Properties
Molecular Weight: 243.351 g/mol	logS: -2.21107	SlogP: 1.71832	Reactive groups: 0

Topological Properties
Globularity: 0.289747	Sterimol/B1: 2.47063	Sterimol/B2: 2.7578	Sterimol/B3: 5.32685
Sterimol/B4: 5.98441	Sterimol/L: 10.7726

Surface and Volume Properties
Accessible surface: 411.135	Positive charged surface: 246.997	Negative charged surface: 164.138	Volume: 215
Hydrophobic surface: 297.353	Hydrophilic surface: 113.782

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