MMsINC Database Search


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MMsINC code: MMs01016783

Type: Neutral
Formula: C₂₃H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1cc(cc(c1)C)C)c1ccccc1

InChI:

InChI=1/C23H22N2O3S/c1-16-12-17(2)14-20(13-16)24-23(26)19-8-9-22-18(15-19)10-11-25(22)29(27,28)21-6-4-3-5-7-21/h3-9,12-15H,10-11H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.912 kcal/mol

Physical Properties
Molecular Weight: 406.506 g/mol	logS: -6.224	SlogP: 4.30711	Reactive groups: 0

Topological Properties
Globularity: 0.0819555	Sterimol/B1: 2.71261	Sterimol/B2: 3.28306	Sterimol/B3: 6.13583
Sterimol/B4: 7.24472	Sterimol/L: 18.9283

Surface and Volume Properties
Accessible surface: 670.098	Positive charged surface: 379.804	Negative charged surface: 290.294	Volume: 380.375
Hydrophobic surface: 580.181	Hydrophilic surface: 89.917

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.