MMsINC Database Search


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MMsINC code: MMs01016780

Type: Neutral
Formula: C₂₃H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1cc(ccc1C)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.291 kcal/mol

Physical Properties
Molecular Weight: 406.506 g/mol	logS: -5.91055	SlogP: 4.30711	Reactive groups: 0

Topological Properties
Globularity: 0.0881136	Sterimol/B1: 2.61326	Sterimol/B2: 3.88705	Sterimol/B3: 6.10476
Sterimol/B4: 6.32931	Sterimol/L: 18.4902

Surface and Volume Properties
Accessible surface: 663.349	Positive charged surface: 373.001	Negative charged surface: 290.348	Volume: 380.625
Hydrophobic surface: 581.576	Hydrophilic surface: 81.773

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.