MMsINC Database Search


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MMsINC code: MMs00207710

Type: Neutral
Formula: C₂₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CCc1ccccc1)CC(=O)Nc1c2c(ccc1)cccc2)c1ccccc1

InChI:

InChI=1/C26H24N2O3S/c29-26(27-25-17-9-13-22-12-7-8-16-24(22)25)20-28(19-18-21-10-3-1-4-11-21)32(30,31)23-14-5-2-6-15-23/h1-17H,18-20H2,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.311 kcal/mol

Physical Properties
Molecular Weight: 444.555 g/mol	logS: -7.00212	SlogP: 4.71187	Reactive groups: 0

Topological Properties
Globularity: 0.115904	Sterimol/B1: 2.50056	Sterimol/B2: 4.92029	Sterimol/B3: 5.01298
Sterimol/B4: 11.6548	Sterimol/L: 17.237

Surface and Volume Properties
Accessible surface: 721.085	Positive charged surface: 369.841	Negative charged surface: 341.364	Volume: 426.125
Hydrophobic surface: 641.671	Hydrophilic surface: 79.414

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.