MMsINC Database Search


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MMsINC code: MMs03792365

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc(ccc1C)C(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C23H24N2O3S/c1-16(2)18-11-13-20(14-12-18)24-23(26)19-10-9-17(3)22(15-19)29(27,28)25-21-7-5-4-6-8-21/h4-16,25H,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6129 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -6.68154	SlogP: 5.17152	Reactive groups: 0

Topological Properties
Globularity: 0.0700615	Sterimol/B1: 2.43922	Sterimol/B2: 3.81288	Sterimol/B3: 4.99172
Sterimol/B4: 8.62204	Sterimol/L: 18.0975

Surface and Volume Properties
Accessible surface: 680.703	Positive charged surface: 390.89	Negative charged surface: 289.813	Volume: 388.625
Hydrophobic surface: 530.755	Hydrophilic surface: 149.948

Pharmacophoric Properties
Hydrogen bond donors: 2	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.