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MMsINC code: MMs02716177

Type: Neutral
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)Nc1cccnc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H25N3O3S/c1-23(2,3)19-10-12-21(13-11-19)30(28,29)25-15-17-6-8-18(9-7-17)22(27)26-20-5-4-14-24-16-20/h4-14,16,25H,15H2,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9384 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -5.72219	SlogP: 4.3763	Reactive groups: 0

Topological Properties
Globularity: 0.0320561	Sterimol/B1: 3.4689	Sterimol/B2: 4.10178	Sterimol/B3: 4.15641
Sterimol/B4: 5.78984	Sterimol/L: 22.9391

Surface and Volume Properties
Accessible surface: 717.124	Positive charged surface: 429.824	Negative charged surface: 287.3	Volume: 400.125
Hydrophobic surface: 527.7	Hydrophilic surface: 189.424

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.