MMsINC Database Search


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MMsINC code: MMs02909140

Type: Neutral
Formula: C₂₃H₂₀N₂O₄S₃

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1

InChI:

InChI=1/C23H20N2O4S3/c1-2-29-18-12-13-20-22(14-18)31-23(24-20)30-15-21(26)16-8-10-17(11-9-16)25-32(27,28)19-6-4-3-5-7-19/h3-14,25H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0647 kcal/mol

Physical Properties
Molecular Weight: 484.621 g/mol	logS: -7.83181	SlogP: 5.4708	Reactive groups: 0

Topological Properties
Globularity: 0.0538926	Sterimol/B1: 2.41892	Sterimol/B2: 4.08782	Sterimol/B3: 5.33091
Sterimol/B4: 7.62978	Sterimol/L: 21.8183

Surface and Volume Properties
Accessible surface: 758.184	Positive charged surface: 394.566	Negative charged surface: 363.618	Volume: 423.125
Hydrophobic surface: 557.423	Hydrophilic surface: 200.761

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.