MMsINC Database Search


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MMsINC code: MMs01288070

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H22N2O2S2/c1-2-28-19-13-14-20-21(15-19)30-24(25-20)29-16-22(27)26-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15,23H,2,16H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4162 kcal/mol

Physical Properties
Molecular Weight: 434.584 g/mol	logS: -7.77909	SlogP: 5.7884	Reactive groups: 0

Topological Properties
Globularity: 0.0515088	Sterimol/B1: 4.12822	Sterimol/B2: 5.06315	Sterimol/B3: 5.50729
Sterimol/B4: 5.8955	Sterimol/L: 20.8093

Surface and Volume Properties
Accessible surface: 746.777	Positive charged surface: 411.185	Negative charged surface: 335.592	Volume: 409.625
Hydrophobic surface: 625.448	Hydrophilic surface: 121.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.