MMsINC Database Search


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MMsINC code: MMs00186496

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)Nc1cc(cc(c1)C)C)C

InChI:

InChI=1/C23H24N2O3S/c1-17-13-18(2)15-21(14-17)24-23(26)20-9-11-22(12-10-20)25(29(3,27)28)16-19-7-5-4-6-8-19/h4-15H,16H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.835 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -5.98417	SlogP: 4.78834	Reactive groups: 0

Topological Properties
Globularity: 0.0473359	Sterimol/B1: 2.4037	Sterimol/B2: 3.61865	Sterimol/B3: 3.95717
Sterimol/B4: 7.88101	Sterimol/L: 18.2481

Surface and Volume Properties
Accessible surface: 671.379	Positive charged surface: 370.546	Negative charged surface: 300.833	Volume: 391.5
Hydrophobic surface: 567.702	Hydrophilic surface: 103.677

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.