MMsINC Database Search


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MMsINC code: MMs02075277

Type: Neutral
Formula: C₂₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1-c1ccccc1)c1cc2CCC(=O)N3CCc(c1)c23

InChI:

InChI=1/C23H20N2O3S/c26-22-11-10-17-14-19(15-18-12-13-25(22)23(17)18)29(27,28)24-21-9-5-4-8-20(21)16-6-2-1-3-7-16/h1-9,14-15,24H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4555 kcal/mol

Physical Properties
Molecular Weight: 404.49 g/mol	logS: -5.81886	SlogP: 3.98964	Reactive groups: 0

Topological Properties
Globularity: 0.214847	Sterimol/B1: 2.50637	Sterimol/B2: 3.33505	Sterimol/B3: 6.24516
Sterimol/B4: 9.1488	Sterimol/L: 13.9605

Surface and Volume Properties
Accessible surface: 627.43	Positive charged surface: 364.357	Negative charged surface: 260.341	Volume: 368.25
Hydrophobic surface: 516.817	Hydrophilic surface: 110.613

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.