MMsINC Database Search


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MMsINC code: MMs02762253

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S₃

SMILES:

S(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1

InChI:

InChI=1/C19H18N2O4S3/c1-26-17-9-13-19(14-10-17)28(24,25)21-16-7-11-18(12-8-16)27(22,23)20-15-5-3-2-4-6-15/h2-14,20-21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2345 kcal/mol

Physical Properties
Molecular Weight: 434.561 g/mol	logS: -5.72996	SlogP: 4.0101	Reactive groups: 0

Topological Properties
Globularity: 0.143094	Sterimol/B1: 2.36384	Sterimol/B2: 4.58877	Sterimol/B3: 4.9736
Sterimol/B4: 8.49908	Sterimol/L: 15.6616

Surface and Volume Properties
Accessible surface: 649.524	Positive charged surface: 321.921	Negative charged surface: 327.603	Volume: 368.75
Hydrophobic surface: 442.123	Hydrophilic surface: 207.401

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.