MMsINC Database Search


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MMsINC code: MMs01630845

Type: Neutral
Formula: C₁₂H₁₂N₂O₅S₃

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(S(=O)(=O)NC(=O)C)cc1

InChI:

InChI=1/C12H12N2O5S3/c1-9(15)13-21(16,17)11-6-4-10(5-7-11)14-22(18,19)12-3-2-8-20-12/h2-8,14H,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7955 kcal/mol

Physical Properties
Molecular Weight: 360.435 g/mol	logS: -3.44427	SlogP: 1.3737	Reactive groups: 0

Topological Properties
Globularity: 0.107356	Sterimol/B1: 3.10262	Sterimol/B2: 4.0278	Sterimol/B3: 4.43868
Sterimol/B4: 5.34027	Sterimol/L: 15.3386

Surface and Volume Properties
Accessible surface: 528.429	Positive charged surface: 232.303	Negative charged surface: 296.126	Volume: 278
Hydrophobic surface: 335.837	Hydrophilic surface: 192.592

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.