MMsINC Database Search


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MMsINC code: MMs02222119

Type: Neutral
Formula: C₁₂H₁₀N₂O₃S₃

SMILES:

s1cccc1C(=S)NC(=O)NS(=O)(=O)c1ccccc1

InChI:

InChI=1/C12H10N2O3S3/c15-12(13-11(18)10-7-4-8-19-10)14-20(16,17)9-5-2-1-3-6-9/h1-8H,(H2,13,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3728 kcal/mol

Physical Properties
Molecular Weight: 326.421 g/mol	logS: -4.86644	SlogP: 2.1117	Reactive groups: 0

Topological Properties
Globularity: 0.0974051	Sterimol/B1: 2.62512	Sterimol/B2: 3.02603	Sterimol/B3: 5.06206
Sterimol/B4: 6.47511	Sterimol/L: 14.8309

Surface and Volume Properties
Accessible surface: 516.283	Positive charged surface: 206.693	Negative charged surface: 309.59	Volume: 263
Hydrophobic surface: 343.139	Hydrophilic surface: 173.144

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.