MMsINC Database Search


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MMsINC code: MMs03689558

Type: Neutral
Formula: C₂₅H₂₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)Cc1ccccc1)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C25H24N2O2S/c1-27(2)24-12-6-11-23-22(24)10-7-13-25(23)30(28,29)26-21-16-14-20(15-17-21)18-19-8-4-3-5-9-19/h3-17,26H,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.36 kcal/mol

Physical Properties
Molecular Weight: 416.545 g/mol	logS: -6.96839	SlogP: 5.29737	Reactive groups: 0

Topological Properties
Globularity: 0.105134	Sterimol/B1: 3.72922	Sterimol/B2: 4.43917	Sterimol/B3: 5.31887
Sterimol/B4: 6.80283	Sterimol/L: 18.9317

Surface and Volume Properties
Accessible surface: 676.094	Positive charged surface: 421.425	Negative charged surface: 249.054	Volume: 403.375
Hydrophobic surface: 603.82	Hydrophilic surface: 72.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.